(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one

C28H28FN3O3 — CID 27407434

IUPAC(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28FN3O3/c1-2-19-11-13-22(14-12-19)35-18-21(33)17-32-26-10-6-4-8-24(26)30-28(32)20-15-27(34)31(16-20)25-9-5-3-7-23(25)29/h3-14,20-21,33H,2,15-18H2,1H3/t20-,21+/m0/s1
InChIKeyFDGBAEXPPBVRAC-LEWJYISDSA-N
MW473.55 g/mol
LogP4.70
Rot. Bonds8

About (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one

(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 27407434) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID27407434
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28FN3O3/c1-2-19-11-13-22(14-12-19)35-18-21(33)17-32-26-10-6-4-8-24(26)30-28(32)20-15-27(34)31(16-20)25-9-5-3-7-23(25)29/h3-14,20-21,33H,2,15-18H2,1H3/t20-,21+/m0/s1
InChIKeyFDGBAEXPPBVRAC-LEWJYISDSA-N
XLogP4.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841668
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 27407797
(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902228
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003459
(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407326
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115992
(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571184
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115946
(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 97263273
(4R)-1-(3-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408113
(4R)-1-(4-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27407865
(4R)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 27407434) is (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one is CCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is FDGBAEXPPBVRAC-LEWJYISDSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-2-19-11-13-22(14-12-19)35-18-21(33)17-32-26-10-6-4-8-24(26)30-28(32)20-15-27(34)31(16-20)25-9-5-3-7-23(25)29/h3-14,20-21,33H,2,15-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 473.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).