4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C28H25ClF3N3O2 — CID 18811274

IUPAC4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25ClF3N3O2/c29-21-10-12-23(13-11-21)37-15-4-3-14-34-25-9-2-1-8-24(25)33-27(34)19-16-26(36)35(18-19)22-7-5-6-20(17-22)28(30,31)32/h1-2,5-13,17,19H,3-4,14-16,18H2
InChIKeyGGFWDFMISSINRD-UHFFFAOYSA-N
MW527.97 g/mol
LogP7.09
Rot. Bonds8

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

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 18811274) has the molecular formula C28H25ClF3N3O2 and a molecular weight of 527.97 g/mol. Its IUPAC name is 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID18811274
Molecular FormulaC28H25ClF3N3O2
Molecular Weight527.97 g/mol
Exact Mass527.16
IUPAC Name4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25ClF3N3O2/c29-21-10-12-23(13-11-21)37-15-4-3-14-34-25-9-2-1-8-24(25)33-27(34)19-16-26(36)35(18-19)22-7-5-6-20(17-22)28(30,31)32/h1-2,5-13,17,19H,3-4,14-16,18H2
InChIKeyGGFWDFMISSINRD-UHFFFAOYSA-N
XLogP7.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40812640
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40836236
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813996
4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002601
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
(4S)-4-(1-propylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 7080434
4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18811270
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889198
(4R)-1-(3-chlorophenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813543

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 18811274) is 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is GGFWDFMISSINRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O2/c29-21-10-12-23(13-11-21)37-15-4-3-14-34-25-9-2-1-8-24(25)33-27(34)19-16-26(36)35(18-19)22-7-5-6-20(17-22)28(30,31)32/h1-2,5-13,17,19H,3-4,14-16,18H2.
What are the key properties of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 527.97 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 18811274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).