1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C20H19Cl2F3N2O3S — CID 92642592

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19Cl2F3N2O3S/c21-16-4-1-13(2-5-16)12-31(29,30)27-9-7-14(8-10-27)19(28)26-18-11-15(20(23,24)25)3-6-17(18)22/h1-6,11,14H,7-10,12H2,(H,26,28)
InChIKeyYRHROEUFHGLUJI-UHFFFAOYSA-N
MW495.35 g/mol
LogP5.19
Rot. Bonds5

About 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 92642592) has the molecular formula C20H19Cl2F3N2O3S and a molecular weight of 495.35 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID92642592
Molecular FormulaC20H19Cl2F3N2O3S
Molecular Weight495.35 g/mol
Exact Mass494.04
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19Cl2F3N2O3S/c21-16-4-1-13(2-5-16)12-31(29,30)27-9-7-14(8-10-27)19(28)26-18-11-15(20(23,24)25)3-6-17(18)22/h1-6,11,14H,7-10,12H2,(H,26,28)
InChIKeyYRHROEUFHGLUJI-UHFFFAOYSA-N
XLogP5.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642633
N-(2,5-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26086131
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 2200897
N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642651
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447130
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284
1-[(4-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 92676894
N-(2,5-dichlorophenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 30378930
1-(4-tert-butylbenzoyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 126059758
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
1-benzylsulfonyl-N-[2-(4-chlorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 86883702

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 92642592) is 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is YRHROEUFHGLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O3S/c21-16-4-1-13(2-5-16)12-31(29,30)27-9-7-14(8-10-27)19(28)26-18-11-15(20(23,24)25)3-6-17(18)22/h1-6,11,14H,7-10,12H2,(H,26,28).
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 495.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 92642592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).