N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide

C16H20ClF3N2O3S — CID 167981659

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H20ClF3N2O3S/c1-2-26(24,25)22-7-5-11(6-8-22)15(23)21-10-12-3-4-13(9-14(12)17)16(18,19)20/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,23)
InChIKeyUABXNTXXPSFYPB-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.04
Rot. Bonds5

About N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide

N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 167981659) has the molecular formula C16H20ClF3N2O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID167981659
Molecular FormulaC16H20ClF3N2O3S
Molecular Weight412.86 g/mol
Exact Mass412.08
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H20ClF3N2O3S/c1-2-26(24,25)22-7-5-11(6-8-22)15(23)21-10-12-3-4-13(9-14(12)17)16(18,19)20/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,23)
InChIKeyUABXNTXXPSFYPB-UHFFFAOYSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
N-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
CID 44591952
1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 166184399
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53283175
cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167752634
1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 100755461
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 44591948
1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94049674
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4848895
N-[(2-chlorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3448161

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 167981659) is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is UABXNTXXPSFYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O3S/c1-2-26(24,25)22-7-5-11(6-8-22)15(23)21-10-12-3-4-13(9-14(12)17)16(18,19)20/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,23).
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 167981659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).