1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C21H21Cl2F3N2O3S — CID 133160311

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H21Cl2F3N2O3S/c22-18-7-6-15(10-19(18)23)13-32(30,31)28-8-2-4-16(12-28)20(29)27-11-14-3-1-5-17(9-14)21(24,25)26/h1,3,5-7,9-10,16H,2,4,8,11-13H2,(H,27,29)
InChIKeyOGAWYTDVAWSJRF-UHFFFAOYSA-N
MW509.38 g/mol
LogP4.87
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 133160311) has the molecular formula C21H21Cl2F3N2O3S and a molecular weight of 509.38 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID133160311
Molecular FormulaC21H21Cl2F3N2O3S
Molecular Weight509.38 g/mol
Exact Mass508.06
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H21Cl2F3N2O3S/c22-18-7-6-15(10-19(18)23)13-32(30,31)28-8-2-4-16(12-28)20(29)27-11-14-3-1-5-17(9-14)21(24,25)26/h1,3,5-7,9-10,16H,2,4,8,11-13H2,(H,27,29)
InChIKeyOGAWYTDVAWSJRF-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 100733233
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-thiophen-2-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133210632
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642351
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 56581953
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 133160311) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is OGAWYTDVAWSJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O3S/c22-18-7-6-15(10-19(18)23)13-32(30,31)28-8-2-4-16(12-28)20(29)27-11-14-3-1-5-17(9-14)21(24,25)26/h1,3,5-7,9-10,16H,2,4,8,11-13H2,(H,27,29).
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 509.38 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 133160311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).