1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one

C30H30F3NO4S — CID 158512249

IUPAC1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one
SMILESCc1ccc(CC(=O)Cc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H30F3NO4S/c1-21-5-7-22(8-6-21)18-26(35)19-23-11-15-27(16-12-23)39(37,38)34-17-3-2-4-28(34)29(36)20-24-9-13-25(14-10-24)30(31,32)33/h5-16,28H,2-4,17-20H2,1H3/t28-/m0/s1
InChIKeyICTLTKFNEUBBEZ-NDEPHWFRSA-N
MW557.63 g/mol
LogP5.72
Rot. Bonds9

About 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one

1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one (PubChem CID 158512249) has the molecular formula C30H30F3NO4S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one
PubChem CID158512249
Molecular FormulaC30H30F3NO4S
Molecular Weight557.63 g/mol
Exact Mass557.18
IUPAC Name1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one
SMILESCc1ccc(CC(=O)Cc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H30F3NO4S/c1-21-5-7-22(8-6-21)18-26(35)19-23-11-15-27(16-12-23)39(37,38)34-17-3-2-4-28(34)29(36)20-24-9-13-25(14-10-24)30(31,32)33/h5-16,28H,2-4,17-20H2,1H3/t28-/m0/s1
InChIKeyICTLTKFNEUBBEZ-NDEPHWFRSA-N
XLogP5.72
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one 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

tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
N-[(5-methylfuran-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 91151565
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1-(4-methylphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594170
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 162068829

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one (CID 158512249) is 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one is Cc1ccc(CC(=O)Cc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one?
The InChIKey is ICTLTKFNEUBBEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30F3NO4S/c1-21-5-7-22(8-6-21)18-26(35)19-23-11-15-27(16-12-23)39(37,38)34-17-3-2-4-28(34)29(36)20-24-9-13-25(14-10-24)30(31,32)33/h5-16,28H,2-4,17-20H2,1H3/t28-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one?
1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one has a molecular weight of 557.63 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one is sourced from PubChem (CID 158512249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).