About N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (PubChem CID 87881125) has the molecular formula C25H26F8N2O
and a molecular weight of 522.48 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide |
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| PubChem CID | 87881125 |
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| Molecular Formula | C25H26F8N2O |
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| Molecular Weight | 522.48 g/mol |
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| Exact Mass | 522.19 |
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| IUPAC Name | N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide |
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| SMILES | C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC(c1ccc(F)cc1)C1(F)CCNCC1 |
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| InChI | InChI=1S/C25H26F8N2O/c1-15(17-11-18(24(28,29)30)13-19(12-17)25(31,32)33)35(2)22(36)14-21(16-3-5-20(26)6-4-16)23(27)7-9-34-10-8-23/h3-6,11-13,15,21,34H,7-10,14H2,1-2H3/t15-,21?/m0/s1 |
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| InChIKey | PKTTXXWZAUSUTH-ZDGMYTEDSA-N |
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| XLogP | 6.65 |
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| TPSA | 32.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.48 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide (CID 87881125) is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The canonical SMILES for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC(c1ccc(F)cc1)C1(F)CCNCC1.
What is the InChIKey of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
The InChIKey is PKTTXXWZAUSUTH-ZDGMYTEDSA-N. The full InChI is InChI=1S/C25H26F8N2O/c1-15(17-11-18(24(28,29)30)13-19(12-17)25(31,32)33)35(2)22(36)14-21(16-3-5-20(26)6-4-16)23(27)7-9-34-10-8-23/h3-6,11-13,15,21,34H,7-10,14H2,1-2H3/t15-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide?
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide has a molecular weight of 522.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 87881125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).