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Molecule
Benzoic Acid, 4-(4-Methyl-1-Piperazinyl)-2-[(Tetrahydro-2H-Pyran-4-Yl)(2,2,2-Trifluoroacetyl)Amino]-, 2,2,2-Trifluoroacetate (1:1)
CAS: 1034975-62-6 · C21H25F6N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1034975-62-6
- Molecular Formula
- C21H25F6N3O6
- Molecular Mass
- 529.43 g/mol
Identifiers
CAS Registry Number
1034975-62-6
SMILES
CN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.O=C(O)C(F)(F)F
InChI Key
JKABYDPZTNAPTE-UHFFFAOYSA-N
InChI
InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
Names and Synonyms
- Benzoic Acid, 4-(4-Methyl-1-Piperazinyl)-2-[(Tetrahydro-2H-Pyran-4-Yl)(2,2,2-Trifluoroacetyl)Amino]-, 2,2,2-Trifluoroacetate (1:1) Synonym
- Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1) Synonym
- 4-(4-Methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic acid trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.43 g/mol | CAS Common Chemistry |
| 529.4340000000003 g/mol | RDKit | |
| 529.434 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1N(C(=O)C(F)(F)F)C2CCOCC2)N3CCN(C)CC3.O=C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JKABYDPZTNAPTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.62000000000002 Ų | RDKit |
| 110.62 Ų | RDKit | |
| 109.93 Ų | chempirical lib | |
| LogP | 2.8442000000000007 | RDKit |
| 2.8442 | RDKit | |
| Molar Refractivity | 114.18410000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 529.1647548399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 529.43 g/mol. Edit any field — others recompute live.
