1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C20H19Cl2F3N2O3S — CID 92642504

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H19Cl2F3N2O3S/c21-17-4-2-1-3-14(17)12-31(29,30)27-9-7-13(8-10-27)19(28)26-15-5-6-18(22)16(11-15)20(23,24)25/h1-6,11,13H,7-10,12H2,(H,26,28)
InChIKeyPDFPYDUHHDZTRL-UHFFFAOYSA-N
MW495.35 g/mol
LogP5.19
Rot. Bonds5

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

1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 92642504) has the molecular formula C20H19Cl2F3N2O3S and a molecular weight of 495.35 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID92642504
Molecular FormulaC20H19Cl2F3N2O3S
Molecular Weight495.35 g/mol
Exact Mass494.04
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H19Cl2F3N2O3S/c21-17-4-2-1-3-14(17)12-31(29,30)27-9-7-13(8-10-27)19(28)26-15-5-6-18(22)16(11-15)20(23,24)25/h1-6,11,13H,7-10,12H2,(H,26,28)
InChIKeyPDFPYDUHHDZTRL-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-(3,4-dichlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642621
N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
N-(4-carbamoylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265573
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 126184126
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 26578999
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31816573
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45017760
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24573050

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 92642504) is 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is PDFPYDUHHDZTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O3S/c21-17-4-2-1-3-14(17)12-31(29,30)27-9-7-13(8-10-27)19(28)26-15-5-6-18(22)16(11-15)20(23,24)25/h1-6,11,13H,7-10,12H2,(H,26,28).
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(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-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 92642504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).