(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid

C23H33F4N3O7S2 — CID 167672683

IUPAC(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)c(F)c2)C1.CCS(=O)(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18F4N2O3S.C8H15NO4S/c1-2-25(23,24)21-7-3-4-10(9-21)14(22)20-11-5-6-12(13(16)8-11)15(17,18)19;1-2-14(12,13)9-5-3-4-7(6-9)8(10)11/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,22);7H,2-6H2,1H3,(H,10,11)/t10-;7-/m00/s1
InChIKeyUIXJTNZKFFBFQJ-DIQYCMFJSA-N
MW603.66 g/mol
LogP2.98
Rot. Bonds7

About (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid

(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid (PubChem CID 167672683) has the molecular formula C23H33F4N3O7S2 and a molecular weight of 603.66 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid
PubChem CID167672683
Molecular FormulaC23H33F4N3O7S2
Molecular Weight603.66 g/mol
Exact Mass603.17
IUPAC Name(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)c(F)c2)C1.CCS(=O)(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18F4N2O3S.C8H15NO4S/c1-2-25(23,24)21-7-3-4-10(9-21)14(22)20-11-5-6-12(13(16)8-11)15(17,18)19;1-2-14(12,13)9-5-3-4-7(6-9)8(10)11/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,22);7H,2-6H2,1H3,(H,10,11)/t10-;7-/m00/s1
InChIKeyUIXJTNZKFFBFQJ-DIQYCMFJSA-N
XLogP2.98
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
(3S)-1-(benzenesulfonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 28550024
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid (CID 167672683) is (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid is CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)c(F)c2)C1.CCS(=O)(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is UIXJTNZKFFBFQJ-DIQYCMFJSA-N. The full InChI is InChI=1S/C15H18F4N2O3S.C8H15NO4S/c1-2-25(23,24)21-7-3-4-10(9-21)14(22)20-11-5-6-12(13(16)8-11)15(17,18)19;1-2-14(12,13)9-5-3-4-7(6-9)8(10)11/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,22);7H,2-6H2,1H3,(H,10,11)/t10-;7-/m00/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid?
(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 603.66 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 167672683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).