(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide

C25H28F6N2O3S — CID 87762575

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCN(CCS(C)(=O)=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H28F6N2O3S/c1-32(15-17-12-19(24(26,27)28)14-20(13-17)25(29,30)31)23(34)21-8-9-33(10-11-37(2,35)36)16-22(21)18-6-4-3-5-7-18/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyFLGFJDYOJQWJAD-YADHBBJMSA-N
MW550.57 g/mol
LogP4.83
Rot. Bonds7

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide (PubChem CID 87762575) has the molecular formula C25H28F6N2O3S and a molecular weight of 550.57 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide
PubChem CID87762575
Molecular FormulaC25H28F6N2O3S
Molecular Weight550.57 g/mol
Exact Mass550.17
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCN(CCS(C)(=O)=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H28F6N2O3S/c1-32(15-17-12-19(24(26,27)28)14-20(13-17)25(29,30)31)23(34)21-8-9-33(10-11-37(2,35)36)16-22(21)18-6-4-3-5-7-18/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyFLGFJDYOJQWJAD-YADHBBJMSA-N
XLogP4.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenyl-1-(piperidine-4-carbonyl)piperidine-4-carboxamide
CID 87728828
(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
(3R,4R)-1-(4-acetyl-4-phenylpiperidine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620216
1-(4-acetyl-4-phenylpiperidine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620214
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide
CID 86624553
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-methylphenyl)-1-oxamoylpiperidine-4-carboxamide
CID 87762689
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide
CID 87762012
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762793
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)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 16757505

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide (CID 87762575) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCN(CCS(C)(=O)=O)C[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide?
The InChIKey is FLGFJDYOJQWJAD-YADHBBJMSA-N. The full InChI is InChI=1S/C25H28F6N2O3S/c1-32(15-17-12-19(24(26,27)28)14-20(13-17)25(29,30)31)23(34)21-8-9-33(10-11-37(2,35)36)16-22(21)18-6-4-3-5-7-18/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 4.83, 7 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-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 87762575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).