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

C25H29ClF7N3O — CID 10152973

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N(C)C)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H28F7N3O.ClH/c1-15-9-19(26)5-6-21(15)22-13-20(33(2)3)7-8-35(22)23(36)34(4)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32;/h5-6,9-12,20,22H,7-8,13-14H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyLDQIXZIGVOEAOB-IKGOIYPNSA-N
MW555.97 g/mol
LogP6.91
Rot. Bonds4

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride (PubChem CID 10152973) has the molecular formula C25H29ClF7N3O and a molecular weight of 555.97 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
PubChem CID10152973
Molecular FormulaC25H29ClF7N3O
Molecular Weight555.97 g/mol
Exact Mass555.19
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N(C)C)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H28F7N3O.ClH/c1-15-9-19(26)5-6-21(15)22-13-20(33(2)3)7-8-35(22)23(36)34(4)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32;/h5-6,9-12,20,22H,7-8,13-14H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyLDQIXZIGVOEAOB-IKGOIYPNSA-N
XLogP6.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride (CID 10152973) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1C[C@@H](N(C)C)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is LDQIXZIGVOEAOB-IKGOIYPNSA-N. The full InChI is InChI=1S/C25H28F7N3O.ClH/c1-15-9-19(26)5-6-21(15)22-13-20(33(2)3)7-8-35(22)23(36)34(4)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32;/h5-6,9-12,20,22H,7-8,13-14H2,1-4H3;1H/t20-,22+;/m0./s1.
What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 555.97 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 10152973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).