(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride

C24H26ClF7N2O — CID 86624554

IUPAC(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1CNCC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C24H25F7N2O.ClH/c1-13-8-18(25)4-5-19(13)21-12-32-7-6-20(21)22(34)33(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31;/h4-5,8-11,14,20-21,32H,6-7,12H2,1-3H3;1H/t14-,20+,21-;/m1./s1
InChIKeyAEUPGEVSLSXESH-FRMJJOFZSA-N
MW526.92 g/mol
LogP6.51
Rot. Bonds4

About (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride

(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 86624554) has the molecular formula C24H26ClF7N2O and a molecular weight of 526.92 g/mol. Its IUPAC name is (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID86624554
Molecular FormulaC24H26ClF7N2O
Molecular Weight526.92 g/mol
Exact Mass526.16
IUPAC Name(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1CNCC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C24H25F7N2O.ClH/c1-13-8-18(25)4-5-19(13)21-12-32-7-6-20(21)22(34)33(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31;/h4-5,8-11,14,20-21,32H,6-7,12H2,1-3H3;1H/t14-,20+,21-;/m1./s1
InChIKeyAEUPGEVSLSXESH-FRMJJOFZSA-N
XLogP6.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride (CID 86624554) is (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1CNCC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is AEUPGEVSLSXESH-FRMJJOFZSA-N. The full InChI is InChI=1S/C24H25F7N2O.ClH/c1-13-8-18(25)4-5-19(13)21-12-32-7-6-20(21)22(34)33(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31;/h4-5,8-11,14,20-21,32H,6-7,12H2,1-3H3;1H/t14-,20+,21-;/m1./s1.
What are the key properties of (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 526.92 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 86624554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).