(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide

C24H29F3N2OS — CID 140513977

IUPAC(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide
SMILESCS[C@H]1CCN(C(=O)NCC(C)Cc2cc(F)cc(F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C24H29F3N2OS/c1-15(8-17-10-19(26)12-20(27)11-17)14-28-24(30)29-7-6-21(31-3)13-23(29)22-5-4-18(25)9-16(22)2/h4-5,9-12,15,21,23H,6-8,13-14H2,1-3H3,(H,28,30)/t15?,21-,23+/m0/s1
InChIKeyZMRKOLJORLUQGQ-LBRSZHJBSA-N
MW450.57 g/mol
LogP5.87
Rot. Bonds6

About (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide

(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide (PubChem CID 140513977) has the molecular formula C24H29F3N2OS and a molecular weight of 450.57 g/mol. Its IUPAC name is (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide
PubChem CID140513977
Molecular FormulaC24H29F3N2OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide
SMILESCS[C@H]1CCN(C(=O)NCC(C)Cc2cc(F)cc(F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C24H29F3N2OS/c1-15(8-17-10-19(26)12-20(27)11-17)14-28-24(30)29-7-6-21(31-3)13-23(29)22-5-4-18(25)9-16(22)2/h4-5,9-12,15,21,23H,6-8,13-14H2,1-3H3,(H,28,30)/t15?,21-,23+/m0/s1
InChIKeyZMRKOLJORLUQGQ-LBRSZHJBSA-N
XLogP5.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide (CID 140513977) is (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide is CS[C@H]1CCN(C(=O)NCC(C)Cc2cc(F)cc(F)c2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide?
The InChIKey is ZMRKOLJORLUQGQ-LBRSZHJBSA-N. The full InChI is InChI=1S/C24H29F3N2OS/c1-15(8-17-10-19(26)12-20(27)11-17)14-28-24(30)29-7-6-21(31-3)13-23(29)22-5-4-18(25)9-16(22)2/h4-5,9-12,15,21,23H,6-8,13-14H2,1-3H3,(H,28,30)/t15?,21-,23+/m0/s1.
What are the key properties of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide?
(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide is sourced from PubChem (CID 140513977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).