(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine

C19H18F3NO2S — CID 145453080

IUPAC(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C19H18F3NO2S/c1-13-8-10-16(11-9-13)26(24,25)23-12-14(2)17(19(20,21)22)18(23)15-6-4-3-5-7-15/h3-11,17-18H,2,12H2,1H3/t17-,18-/m0/s1
InChIKeyOOATWBCMGCKFPN-ROUUACIJSA-N
MW381.42 g/mol
LogP4.48
Rot. Bonds3

About (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine

(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine (PubChem CID 145453080) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine
PubChem CID145453080
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C19H18F3NO2S/c1-13-8-10-16(11-9-13)26(24,25)23-12-14(2)17(19(20,21)22)18(23)15-6-4-3-5-7-15/h3-11,17-18H,2,12H2,1H3/t17-,18-/m0/s1
InChIKeyOOATWBCMGCKFPN-ROUUACIJSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine (CID 145453080) is (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine?
The InChIKey is OOATWBCMGCKFPN-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-13-8-10-16(11-9-13)26(24,25)23-12-14(2)17(19(20,21)22)18(23)15-6-4-3-5-7-15/h3-11,17-18H,2,12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine?
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine has a molecular weight of 381.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenyl-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 145453080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).