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

C27H26FN3O2 — CID 40814165

IUPAC(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1
InChIInChI=1S/C27H26FN3O2/c1-18-13-19(2)15-23(14-18)33-12-11-30-25-6-4-3-5-24(25)29-27(30)20-16-26(32)31(17-20)22-9-7-21(28)8-10-22/h3-10,13-15,20H,11-12,16-17H2,1-2H3/t20-/m1/s1
InChIKeyBTEZETIOJDHXQO-HXUWFJFHSA-N
MW443.52 g/mol
LogP5.39
Rot. Bonds6

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

(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 40814165) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID40814165
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1
InChIInChI=1S/C27H26FN3O2/c1-18-13-19(2)15-23(14-18)33-12-11-30-25-6-4-3-5-24(25)29-27(30)20-16-26(32)31(17-20)22-9-7-21(28)8-10-22/h3-10,13-15,20H,11-12,16-17H2,1-2H3/t20-/m1/s1
InChIKeyBTEZETIOJDHXQO-HXUWFJFHSA-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

(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004855
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
1-(4-fluorophenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 3160034
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
4-[1-[2-(2-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 18889135
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814672
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753955

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 40814165) is (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is BTEZETIOJDHXQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-13-19(2)15-23(14-18)33-12-11-30-25-6-4-3-5-24(25)29-27(30)20-16-26(32)31(17-20)22-9-7-21(28)8-10-22/h3-10,13-15,20H,11-12,16-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-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 (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 40814165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).