(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C18H21F3N4O3S — CID 95073269

IUPAC(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C18H21F3N4O3S/c1-2-24-11-16(22-12-24)29(27,28)25-8-4-5-13(10-25)17(26)23-15-7-3-6-14(9-15)18(19,20)21/h3,6-7,9,11-13H,2,4-5,8,10H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyKWHNRPGUVCIIJS-ZDUSSCGKSA-N
MW430.45 g/mol
LogP2.96
Rot. Bonds5

About (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 95073269) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID95073269
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C18H21F3N4O3S/c1-2-24-11-16(22-12-24)29(27,28)25-8-4-5-13(10-25)17(26)23-15-7-3-6-14(9-15)18(19,20)21/h3,6-7,9,11-13H,2,4-5,8,10H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyKWHNRPGUVCIIJS-ZDUSSCGKSA-N
XLogP2.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
N-(3,4-dimethylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085666
1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 53085645
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 95073348
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 95073306
1-(4-methylpiperidin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 20911382
(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073350
1-(1-ethylimidazol-4-yl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 53085516
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 42653693
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 50794707
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
N-(5-chloro-2,4-dimethoxyphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085636

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 95073269) is (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is KWHNRPGUVCIIJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-2-24-11-16(22-12-24)29(27,28)25-8-4-5-13(10-25)17(26)23-15-7-3-6-14(9-15)18(19,20)21/h3,6-7,9,11-13H,2,4-5,8,10H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 95073269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).