About N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride (PubChem CID 87665368) has the molecular formula C25H28ClF7N2O
and a molecular weight of 540.95 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride.
Molecular Properties
| Compound Name | N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride |
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| PubChem CID | 87665368 |
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| Molecular Formula | C25H28ClF7N2O |
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| Molecular Weight | 540.95 g/mol |
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| Exact Mass | 540.18 |
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| IUPAC Name | N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride |
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| SMILES | C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(Cc2ccc(F)cc2)CCNCC1.Cl |
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| InChI | InChI=1S/C25H27F7N2O.ClH/c1-16(18-11-19(24(27,28)29)13-20(12-18)25(30,31)32)34(2)22(35)15-23(7-9-33-10-8-23)14-17-3-5-21(26)6-4-17;/h3-6,11-13,16,33H,7-10,14-15H2,1-2H3;1H/t16-;/m0./s1 |
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| InChIKey | HFADZBPEVILDMI-NTISSMGPSA-N |
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| XLogP | 6.81 |
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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 | 540.95 |
| LogP ≤ 5 | 6.81 |
| 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]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride?
The IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride (CID 87665368) is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride is C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(Cc2ccc(F)cc2)CCNCC1.Cl.
What is the InChIKey of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride?
The InChIKey is HFADZBPEVILDMI-NTISSMGPSA-N. The full InChI is InChI=1S/C25H27F7N2O.ClH/c1-16(18-11-19(24(27,28)29)13-20(12-18)25(30,31)32)34(2)22(35)15-23(7-9-33-10-8-23)14-17-3-5-21(26)6-4-17;/h3-6,11-13,16,33H,7-10,14-15H2,1-2H3;1H/t16-;/m0./s1.
What are the key properties of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride?
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride has a molecular weight of 540.95 g/mol, XLogP of 6.81, 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]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 87665368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).