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

C25H31F3N2O2S — CID 140513970

IUPAC(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](SCCO)CCN1C(=O)NCC(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H31F3N2O2S/c1-16(9-18-11-20(27)13-21(28)12-18)15-29-25(32)30-6-5-22(33-8-7-31)14-24(30)23-4-3-19(26)10-17(23)2/h3-4,10-13,16,22,24,31H,5-9,14-15H2,1-2H3,(H,29,32)/t16?,22-,24+/m0/s1
InChIKeyBPPYXFIGOCIPEG-XWOBEDNTSA-N
MW480.60 g/mol
LogP5.23
Rot. Bonds8

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

(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide (PubChem CID 140513970) has the molecular formula C25H31F3N2O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide
PubChem CID140513970
Molecular FormulaC25H31F3N2O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](SCCO)CCN1C(=O)NCC(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H31F3N2O2S/c1-16(9-18-11-20(27)13-21(28)12-18)15-29-25(32)30-6-5-22(33-8-7-31)14-24(30)23-4-3-19(26)10-17(23)2/h3-4,10-13,16,22,24,31H,5-9,14-15H2,1-2H3,(H,29,32)/t16?,22-,24+/m0/s1
InChIKeyBPPYXFIGOCIPEG-XWOBEDNTSA-N
XLogP5.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide (CID 140513970) is (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](SCCO)CCN1C(=O)NCC(C)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide?
The InChIKey is BPPYXFIGOCIPEG-XWOBEDNTSA-N. The full InChI is InChI=1S/C25H31F3N2O2S/c1-16(9-18-11-20(27)13-21(28)12-18)15-29-25(32)30-6-5-22(33-8-7-31)14-24(30)23-4-3-19(26)10-17(23)2/h3-4,10-13,16,22,24,31H,5-9,14-15H2,1-2H3,(H,29,32)/t16?,22-,24+/m0/s1.
What are the key properties of (2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide?
(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide has a molecular weight of 480.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide is sourced from PubChem (CID 140513970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).