N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

C21H23F3N2O4S — CID 52851039

IUPACN-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-15-6-8-17(9-7-15)25(2)20(27)16-10-12-26(13-11-16)31(28,29)19-5-3-4-18(14-19)30-21(22,23)24/h3-9,14,16H,10-13H2,1-2H3
InChIKeyVHSCVNAWMZAKES-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.96
Rot. Bonds5

About N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 52851039) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID52851039
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-15-6-8-17(9-7-15)25(2)20(27)16-10-12-26(13-11-16)31(28,29)19-5-3-4-18(14-19)30-21(22,23)24/h3-9,14,16H,10-13H2,1-2H3
InChIKeyVHSCVNAWMZAKES-UHFFFAOYSA-N
XLogP3.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-N-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55917851
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
ethyl 2-[propan-2-yl-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate
CID 55984933
N-[1-(4-methylphenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46673499
N-(5-methyl-2-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32697328
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55582473
N-(2-methoxyethyl)-N-[(2S)-1-methoxypropan-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 51966637
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 31937683
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25497341
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 52851039) is N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is Cc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is VHSCVNAWMZAKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-15-6-8-17(9-7-15)25(2)20(27)16-10-12-26(13-11-16)31(28,29)19-5-3-4-18(14-19)30-21(22,23)24/h3-9,14,16H,10-13H2,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 52851039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).