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

C25H27F7N2O4S — CID 10257719

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](S(=O)(=O)CCO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O4S/c1-15-9-19(26)3-4-21(15)22-13-20(39(37,38)8-7-35)5-6-34(22)23(36)33(2)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h3-4,9-12,20,22,35H,5-8,13-14H2,1-2H3/t20-,22+/m0/s1
InChIKeyNZBUOVZGSJIQCP-RBBKRZOGSA-N
MW584.55 g/mol
LogP5.34
Rot. Bonds6

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide (PubChem CID 10257719) has the molecular formula C25H27F7N2O4S and a molecular weight of 584.55 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide
PubChem CID10257719
Molecular FormulaC25H27F7N2O4S
Molecular Weight584.55 g/mol
Exact Mass584.16
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](S(=O)(=O)CCO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O4S/c1-15-9-19(26)3-4-21(15)22-13-20(39(37,38)8-7-35)5-6-34(22)23(36)33(2)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h3-4,9-12,20,22,35H,5-8,13-14H2,1-2H3/t20-,22+/m0/s1
InChIKeyNZBUOVZGSJIQCP-RBBKRZOGSA-N
XLogP5.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vestipitant Mesylate
CID 24969622
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide
CID 10030553
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide
CID 11157303
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfonyl-N-methylpiperidine-1-carboxamide
CID 11157795
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide
CID 11376835
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 15981405
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 16049379
(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 16049380
(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 16049381
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 16049382
(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 16049383
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)piperidine-1-carboxamide
CID 16049454

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide (CID 10257719) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](S(=O)(=O)CCO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is NZBUOVZGSJIQCP-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H27F7N2O4S/c1-15-9-19(26)3-4-21(15)22-13-20(39(37,38)8-7-35)5-6-34(22)23(36)33(2)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h3-4,9-12,20,22,35H,5-8,13-14H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 584.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfonyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 10257719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).