1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H30FN3O3 — CID 43841668

IUPAC1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(OCC(O)Cn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H30FN3O3/c1-19(2)20-11-13-23(14-12-20)36-18-22(34)17-33-27-10-6-4-8-25(27)31-29(33)21-15-28(35)32(16-21)26-9-5-3-7-24(26)30/h3-14,19,21-22,34H,15-18H2,1-2H3
InChIKeyNWLUELWMPYZAFB-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.26
Rot. Bonds8

About 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 43841668) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID43841668
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(OCC(O)Cn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H30FN3O3/c1-19(2)20-11-13-23(14-12-20)36-18-22(34)17-33-27-10-6-4-8-25(27)31-29(33)21-15-28(35)32(16-21)26-9-5-3-7-24(26)30/h3-14,19,21-22,34H,15-18H2,1-2H3
InChIKeyNWLUELWMPYZAFB-UHFFFAOYSA-N
XLogP5.26
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 27407434
(4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 39116016
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 27407791
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115992
(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)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902168
(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
(4R)-1-(3-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408113
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 27407797
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 43841668) is 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccc(OCC(O)Cn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is NWLUELWMPYZAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-19(2)20-11-13-23(14-12-20)36-18-22(34)17-33-27-10-6-4-8-25(27)31-29(33)21-15-28(35)32(16-21)26-9-5-3-7-24(26)30/h3-14,19,21-22,34H,15-18H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 487.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 43841668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).