(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride

C28H32ClF7N2O3S — CID 87762070

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(CCS(C)(=O)=O)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.Cl
InChIInChI=1S/C28H31F7N2O3S.ClH/c1-17-11-21(29)3-6-23(17)25-16-36(9-10-41(2,39)40)8-7-24(25)26(38)37(22-4-5-22)15-18-12-19(27(30,31)32)14-20(13-18)28(33,34)35;/h3,6,11-14,22,24-25H,4-5,7-10,15-16H2,1-2H3;1H/t24-,25+;/m1./s1
InChIKeyVUSXENLJNKDZKA-KGQXAQPSSA-N
MW645.08 g/mol
LogP6.23
Rot. Bonds8

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 87762070) has the molecular formula C28H32ClF7N2O3S and a molecular weight of 645.08 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
PubChem CID87762070
Molecular FormulaC28H32ClF7N2O3S
Molecular Weight645.08 g/mol
Exact Mass644.17
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(CCS(C)(=O)=O)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.Cl
InChIInChI=1S/C28H31F7N2O3S.ClH/c1-17-11-21(29)3-6-23(17)25-16-36(9-10-41(2,39)40)8-7-24(25)26(38)37(22-4-5-22)15-18-12-19(27(30,31)32)14-20(13-18)28(33,34)35;/h3,6,11-14,22,24-25H,4-5,7-10,15-16H2,1-2H3;1H/t24-,25+;/m1./s1
InChIKeyVUSXENLJNKDZKA-KGQXAQPSSA-N
XLogP6.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
CID 87762730
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762793
(3R,4R)-1-(1-acetylpiperidin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762899
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide
CID 87762052
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide
CID 86624553
1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87763610
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 16757505
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 140531336
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylacetyl)piperidine-4-carboxamide
CID 87762581
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide
CID 87762575
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride
CID 87762505
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 87762862

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride (CID 87762070) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@@H]1CN(CCS(C)(=O)=O)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.Cl.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is VUSXENLJNKDZKA-KGQXAQPSSA-N. The full InChI is InChI=1S/C28H31F7N2O3S.ClH/c1-17-11-21(29)3-6-23(17)25-16-36(9-10-41(2,39)40)8-7-24(25)26(38)37(22-4-5-22)15-18-12-19(27(30,31)32)14-20(13-18)28(33,34)35;/h3,6,11-14,22,24-25H,4-5,7-10,15-16H2,1-2H3;1H/t24-,25+;/m1./s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 645.08 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87762070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).