N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

C21H29F3N2O4S — CID 46541045

IUPACN-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1C
InChIInChI=1S/C21H29F3N2O4S/c1-14-5-3-8-19(15(14)2)25-20(27)16-9-11-26(12-10-16)31(28,29)18-7-4-6-17(13-18)30-21(22,23)24/h4,6-7,13-16,19H,3,5,8-12H2,1-2H3,(H,25,27)
InChIKeyWIBSFKSDFJUDQR-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.93
Rot. Bonds5

About N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 46541045) has the molecular formula C21H29F3N2O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID46541045
Molecular FormulaC21H29F3N2O4S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC NameN-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1C
InChIInChI=1S/C21H29F3N2O4S/c1-14-5-3-8-19(15(14)2)25-20(27)16-9-11-26(12-10-16)31(28,29)18-7-4-6-17(13-18)30-21(22,23)24/h4,6-7,13-16,19H,3,5,8-12H2,1-2H3,(H,25,27)
InChIKeyWIBSFKSDFJUDQR-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25497341
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 98701148
N-(1-propylpiperidin-4-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55543864
N-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25332101
N-(oxolan-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46642629
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788
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
1-(3-acetylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9404010
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55908059
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55796204

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 46541045) is N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is CC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is WIBSFKSDFJUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O4S/c1-14-5-3-8-19(15(14)2)25-20(27)16-9-11-26(12-10-16)31(28,29)18-7-4-6-17(13-18)30-21(22,23)24/h4,6-7,13-16,19H,3,5,8-12H2,1-2H3,(H,25,27).
What are the key properties of N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46541045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).