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Molecule
Maraviroc
CAS: 376348-65-1 · C29H41F2N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376348-65-1
- Molecular Formula
- C29H41F2N5O
- Molecular Mass
- 513.68 g/mol
Identifiers
CAS Registry Number
376348-65-1
SMILES
Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1
InChI Key
GSNHKUDZZFZSJB-QYOOZWMWSA-N
InChI
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
Names and Synonyms
- Maraviroc Common Name
- Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]- Synonym
- 4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide Synonym
- Maraviroc Synonym
- UK 427857 Synonym
- Celsentri Synonym
- Selzentry Synonym
- 4,4-Difluoro-N[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.68 g/mol | CAS Common Chemistry |
| 513.6770000000002 g/mol | RDKit | |
| 513.677 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C=1C=CC=CC1)CCN2C3CCC2CC(N4C(=NN=C4C(C)C)C)C3)C5CCC(F)(F)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GSNHKUDZZFZSJB-QYOOZWMWSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C @ Solvent: Toluene, Hexane | CAS Common Chemistry |
| Name | Maraviroc | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.54 Ų | RDKit |
| 63.33 Ų | chempirical lib | |
| LogP | 6.791220000000008 | RDKit |
| 6.7912 | RDKit | |
| 6.85 | chempirical lib | |
| Molar Refractivity | 141.4037999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6897 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 513.327917372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 513.68 g/mol. Edit any field — others recompute live.
