[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C18H15ClF3NO2S — CID 25308789

IUPAC[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C18H15ClF3NO2S/c19-14-6-8-26-16(14)17(25)23-7-2-4-12(10-23)15(24)11-3-1-5-13(9-11)18(20,21)22/h1,3,5-6,8-9,12H,2,4,7,10H2/t12-/m0/s1
InChIKeyXIIJGRBNAUKQMZ-LBPRGKRZSA-N
MW401.84 g/mol
LogP5.16
Rot. Bonds3

About [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 25308789) has the molecular formula C18H15ClF3NO2S and a molecular weight of 401.84 g/mol. Its IUPAC name is [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID25308789
Molecular FormulaC18H15ClF3NO2S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C18H15ClF3NO2S/c19-14-6-8-26-16(14)17(25)23-7-2-4-12(10-23)15(24)11-3-1-5-13(9-11)18(20,21)22/h1,3,5-6,8-9,12H,2,4,7,10H2/t12-/m0/s1
InChIKeyXIIJGRBNAUKQMZ-LBPRGKRZSA-N
XLogP5.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887
[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45249229
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95729637
methyl 5-oxo-5-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]pentanoate
CID 45240231
[1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45218504
[1-[2-(tetrazol-1-yl)pyridine-4-carbonyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45173729
(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
CID 45200802
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 25308789) is [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2sccc2Cl)C1.
What is the InChIKey of [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XIIJGRBNAUKQMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15ClF3NO2S/c19-14-6-8-26-16(14)17(25)23-7-2-4-12(10-23)15(24)11-3-1-5-13(9-11)18(20,21)22/h1,3,5-6,8-9,12H,2,4,7,10H2/t12-/m0/s1.
What are the key properties of [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 401.84 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 25308789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).