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Molecule
Anacetrapib
CAS: 875446-37-0 · C30H25F10NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875446-37-0
- Molecular Formula
- C30H25F10NO3
- Molecular Mass
- 637.51 g/mol
Identifiers
CAS Registry Number
875446-37-0
SMILES
COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChI Key
MZZLGJHLQGUVPN-HAWMADMCSA-N
InChI
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
Names and Synonyms
- Anacetrapib Common Name
- 2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[4′-fluoro-2′-methoxy-5′-(1-methylethyl)-4-(trifluoromethyl)[1,1′-biphenyl]-2-yl]methyl]-4-methyl-, (4S,5R)- Synonym
- (4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4′-fluoro-2′-methoxy-5′-(1-methylethyl)-4-(trifluoromethyl)[1,1′-biphenyl]-2-yl]methyl]-4-methyl-2-oxazolidinone Synonym
- (4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4′-fluoro-5′-isopropyl-2′-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one Synonym
- Anacetrapib Synonym
- MK 0859 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 637.51 g/mol | CAS Common Chemistry |
| 637.5140000000002 g/mol | RDKit | |
| 637.514 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anacetrapib | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F)C(N1CC3=CC(=CC=C3C=4C=C(C(F)=CC4OC)C(C)C)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MZZLGJHLQGUVPN-HAWMADMCSA-N | CAS Common Chemistry |
| Name | Anacetrapib | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| 38.77 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | 9.763099999999996 | RDKit |
| 9.7631 | RDKit | |
| 9.11 | chempirical lib | |
| Molar Refractivity | 138.1519999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3667 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 637.16747586 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 637.51 g/mol. Edit any field — others recompute live.
