4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one

C27H26FN3O2 — CID 19242500

IUPAC4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(C)c(OCCn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C27H26FN3O2/c1-18-10-11-19(2)25(14-18)33-13-12-30-24-9-4-3-8-23(24)29-27(30)20-15-26(32)31(17-20)22-7-5-6-21(28)16-22/h3-11,14,16,20H,12-13,15,17H2,1-2H3
InChIKeyIGUYFDCRPQILHF-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.39
Rot. Bonds6

About 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one

4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (PubChem CID 19242500) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
PubChem CID19242500
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(C)c(OCCn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C27H26FN3O2/c1-18-10-11-19(2)25(14-18)33-13-12-30-24-9-4-3-8-23(24)29-27(30)20-15-26(32)31(17-20)22-7-5-6-21(28)16-22/h3-11,14,16,20H,12-13,15,17H2,1-2H3
InChIKeyIGUYFDCRPQILHF-UHFFFAOYSA-N
XLogP5.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(3-chlorophenyl)-4-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40852332
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002887
1-(3-fluorophenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242518
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813546
4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 19242521
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40814595
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814857

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (CID 19242500) is 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one is Cc1ccc(C)c(OCCn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1.
What is the InChIKey of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The InChIKey is IGUYFDCRPQILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-10-11-19(2)25(14-18)33-13-12-30-24-9-4-3-8-23(24)29-27(30)20-15-26(32)31(17-20)22-7-5-6-21(28)16-22/h3-11,14,16,20H,12-13,15,17H2,1-2H3.
What are the key properties of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one has a molecular weight of 443.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 19242500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).