1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C22H25F3N2O3S — CID 100755461

IUPAC1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O3S/c1-16-5-2-3-7-19(16)15-31(29,30)27-11-9-18(10-12-27)21(28)26-14-17-6-4-8-20(13-17)22(23,24)25/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,28)
InChIKeyLKJPZLKEUUBIPL-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.87
Rot. Bonds6

About 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 100755461) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID100755461
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O3S/c1-16-5-2-3-7-19(16)15-31(29,30)27-11-9-18(10-12-27)21(28)26-14-17-6-4-8-20(13-17)22(23,24)25/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,28)
InChIKeyLKJPZLKEUUBIPL-UHFFFAOYSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283629
1-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 28571919
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92676575
1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 53283399
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 100733233
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-[(2-methylphenyl)methylsulfonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802453
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133160311

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 100755461) is 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LKJPZLKEUUBIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-16-5-2-3-7-19(16)15-31(29,30)27-11-9-18(10-12-27)21(28)26-14-17-6-4-8-20(13-17)22(23,24)25/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,28).
What are the key properties of 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 100755461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).