(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one

C21H20F3NO3S — CID 139250876

IUPAC(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)C[C@]3(C(F)(F)F)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H20F3NO3S/c1-14-7-9-18(10-8-14)29(27,28)25-13-16-11-17(26)12-20(16,21(22,23)24)19(25)15-5-3-2-4-6-15/h2-10,16,19H,11-13H2,1H3/t16-,19-,20+/m0/s1
InChIKeyBVSMNNCXYRARIU-FFZOFVMBSA-N
MW423.46 g/mol
LogP4.27
Rot. Bonds3

About (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one

(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 139250876) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID139250876
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)C[C@]3(C(F)(F)F)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H20F3NO3S/c1-14-7-9-18(10-8-14)29(27,28)25-13-16-11-17(26)12-20(16,21(22,23)24)19(25)15-5-3-2-4-6-15/h2-10,16,19H,11-13H2,1H3/t16-,19-,20+/m0/s1
InChIKeyBVSMNNCXYRARIU-FFZOFVMBSA-N
XLogP4.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-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

(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250888
(3aS)-6-ethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250889
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
CID 53497308
(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 101110390
(3R,3aR)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 101110399
1-[(3S,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
CID 101952954
1-[(3S,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone
CID 134944475
1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone
CID 134944499
(3S,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 139254486
(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 139254487

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (CID 139250876) is (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)C[C@]3(C(F)(F)F)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is BVSMNNCXYRARIU-FFZOFVMBSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-14-7-9-18(10-8-14)29(27,28)25-13-16-11-17(26)12-20(16,21(22,23)24)19(25)15-5-3-2-4-6-15/h2-10,16,19H,11-13H2,1H3/t16-,19-,20+/m0/s1.
What are the key properties of (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 423.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 139250876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).