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

C22H25F3N2O4S — CID 55582473

IUPACN-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C22H25F3N2O4S/c1-15-6-7-18(16(2)12-15)14-26-21(28)17-8-10-27(11-9-17)32(29,30)20-5-3-4-19(13-20)31-22(23,24)25/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,26,28)
InChIKeyOFESZTUXXLNXTD-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.92
Rot. Bonds6

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

N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 55582473) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID55582473
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C22H25F3N2O4S/c1-15-6-7-18(16(2)12-15)14-26-21(28)17-8-10-27(11-9-17)32(29,30)20-5-3-4-19(13-20)31-22(23,24)25/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,26,28)
InChIKeyOFESZTUXXLNXTD-UHFFFAOYSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 55583735
N-(5-methyl-2-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32697328
N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003987
1-(3,4-dimethoxyphenyl)sulfonyl-N-[(2,4-dimethylphenyl)methyl]piperidine-4-carboxamide
CID 46587702
N-[1-(4-methylphenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46673499
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
N-(oxolan-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46642629
N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31810653
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788
N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 52851039
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25497341
N-(1-propylpiperidin-4-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55543864

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 55582473) is N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is OFESZTUXXLNXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-15-6-7-18(16(2)12-15)14-26-21(28)17-8-10-27(11-9-17)32(29,30)20-5-3-4-19(13-20)31-22(23,24)25/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,26,28).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55582473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).