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

C26H22F3N3O2 — CID 40812640

IUPAC(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)19-7-6-8-20(16-19)32-17-18(15-24(32)33)25-30-22-11-4-5-12-23(22)31(25)13-14-34-21-9-2-1-3-10-21/h1-12,16,18H,13-15,17H2/t18-/m0/s1
InChIKeyLHMGPKFXEUAEAS-SFHVURJKSA-N
MW465.48 g/mol
LogP5.65
Rot. Bonds6

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

(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 40812640) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID40812640
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)19-7-6-8-20(16-19)32-17-18(15-24(32)33)25-30-22-11-4-5-12-23(22)31(25)13-14-34-21-9-2-1-3-10-21/h1-12,16,18H,13-15,17H2/t18-/m0/s1
InChIKeyLHMGPKFXEUAEAS-SFHVURJKSA-N
XLogP5.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18811274
(4R)-1-(3-chlorophenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813543
(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
4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 19242521
4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002555
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
1-(3-fluorophenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242518
(4S)-4-[1-(2-methylpropyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 7080442
4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 6200874
1-(3-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242591
(4R)-4-(1-methylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 7080429

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 40812640) is (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is LHMGPKFXEUAEAS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)19-7-6-8-20(16-19)32-17-18(15-24(32)33)25-30-22-11-4-5-12-23(22)31(25)13-14-34-21-9-2-1-3-10-21/h1-12,16,18H,13-15,17H2/t18-/m0/s1.
What are the key properties of (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 465.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 40812640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).