(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C22H22F3N3O — CID 7080442

IUPAC(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)Cn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21
InChIInChI=1S/C22H22F3N3O/c1-14(2)12-28-19-9-4-3-8-18(19)26-21(28)15-10-20(29)27(13-15)17-7-5-6-16(11-17)22(23,24)25/h3-9,11,14-15H,10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyOCNTYSYKANQYJG-HNNXBMFYSA-N
MW401.43 g/mol
LogP5.23
Rot. Bonds4

About (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 7080442) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID7080442
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)Cn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21
InChIInChI=1S/C22H22F3N3O/c1-14(2)12-28-19-9-4-3-8-18(19)26-21(28)15-10-20(29)27(13-15)17-7-5-6-16(11-17)22(23,24)25/h3-9,11,14-15H,10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyOCNTYSYKANQYJG-HNNXBMFYSA-N
XLogP5.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(1-propylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 7080434
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 1299421
1-(3-bromophenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242606
(4R)-4-(1-methylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 7080429
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40836236
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18811250
(4S)-4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40836255
(4R)-1-(3,5-dimethylphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080608
4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 6200874
(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40812640
(4R)-1-(4-methoxyphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40504927
(4S)-1-(4-chloro-3-methylphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7574647

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 7080442) is (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is CC(C)Cn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21.
What is the InChIKey of (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is OCNTYSYKANQYJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-14(2)12-28-19-9-4-3-8-18(19)26-21(28)15-10-20(29)27(13-15)17-7-5-6-16(11-17)22(23,24)25/h3-9,11,14-15H,10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 401.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 7080442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).