(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C28H28F3N5O4S — CID 134457198

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(C(F)(F)F)cc1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H28F3N5O4S/c1-16-26(17(2)40-33-16)18-4-9-23-22(14-18)32-27(36(23)21-12-13-34(15-21)41(3,38)39)24-10-11-25(37)35(24)20-7-5-19(6-8-20)28(29,30)31/h4-9,14,21,24H,10-13,15H2,1-3H3/t21-,24+/m1/s1
InChIKeyOIJFMBYWYMOYGI-QPPBQGQZSA-N
MW587.62 g/mol
LogP5.40
Rot. Bonds5

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 134457198) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID134457198
Molecular FormulaC28H28F3N5O4S
Molecular Weight587.62 g/mol
Exact Mass587.18
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(C(F)(F)F)cc1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H28F3N5O4S/c1-16-26(17(2)40-33-16)18-4-9-23-22(14-18)32-27(36(23)21-12-13-34(15-21)41(3,38)39)24-10-11-25(37)35(24)20-7-5-19(6-8-20)28(29,30)31/h4-9,14,21,24H,10-13,15H2,1-3H3/t21-,24+/m1/s1
InChIKeyOIJFMBYWYMOYGI-QPPBQGQZSA-N
XLogP5.40
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 134457198) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(C(F)(F)F)cc1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is OIJFMBYWYMOYGI-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-16-26(17(2)40-33-16)18-4-9-23-22(14-18)32-27(36(23)21-12-13-34(15-21)41(3,38)39)24-10-11-25(37)35(24)20-7-5-19(6-8-20)28(29,30)31/h4-9,14,21,24H,10-13,15H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 587.62 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 134457198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).