(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C21H22ClF3N2O3S — CID 100733233

IUPAC(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H22ClF3N2O3S/c22-19-8-2-5-16(11-19)14-31(29,30)27-9-3-6-17(13-27)20(28)26-12-15-4-1-7-18(10-15)21(23,24)25/h1-2,4-5,7-8,10-11,17H,3,6,9,12-14H2,(H,26,28)/t17-/m0/s1
InChIKeyDZPZRJQUEHDFCN-KRWDZBQOSA-N
MW474.93 g/mol
LogP4.22
Rot. Bonds6

About (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 100733233) has the molecular formula C21H22ClF3N2O3S and a molecular weight of 474.93 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID100733233
Molecular FormulaC21H22ClF3N2O3S
Molecular Weight474.93 g/mol
Exact Mass474.10
IUPAC Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H22ClF3N2O3S/c22-19-8-2-5-16(11-19)14-31(29,30)27-9-3-6-17(13-27)20(28)26-12-15-4-1-7-18(10-15)21(23,24)25/h1-2,4-5,7-8,10-11,17H,3,6,9,12-14H2,(H,26,28)/t17-/m0/s1
InChIKeyDZPZRJQUEHDFCN-KRWDZBQOSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133160311
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
1-thiophen-2-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133210632
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641778
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 100733233) is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is DZPZRJQUEHDFCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3S/c22-19-8-2-5-16(11-19)14-31(29,30)27-9-3-6-17(13-27)20(28)26-12-15-4-1-7-18(10-15)21(23,24)25/h1-2,4-5,7-8,10-11,17H,3,6,9,12-14H2,(H,26,28)/t17-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 474.93 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 100733233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).