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

C28H28FN3O3 — CID 97263273

IUPAC(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(C)c(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1
InChIInChI=1S/C28H28FN3O3/c1-18-11-12-19(2)26(13-18)35-17-21(33)16-32-25-10-6-4-8-23(25)30-28(32)20-14-27(34)31(15-20)24-9-5-3-7-22(24)29/h3-13,20-21,33H,14-17H2,1-2H3/t20-,21-/m1/s1
InChIKeySKNFHZARHGQQCP-NHCUHLMSSA-N
MW473.55 g/mol
LogP4.75
Rot. Bonds7

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

(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 97263273) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID97263273
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(C)c(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1
InChIInChI=1S/C28H28FN3O3/c1-18-11-12-19(2)26(13-18)35-17-21(33)16-32-25-10-6-4-8-23(25)30-28(32)20-14-27(34)31(15-20)24-9-5-3-7-22(24)29/h3-13,20-21,33H,14-17H2,1-2H3/t20-,21-/m1/s1
InChIKeySKNFHZARHGQQCP-NHCUHLMSSA-N
XLogP4.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 27407434
1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841668
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115946
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 43841589
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408154
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115992
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 97263273) is (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one is Cc1ccc(C)c(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is SKNFHZARHGQQCP-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-18-11-12-19(2)26(13-18)35-17-21(33)16-32-25-10-6-4-8-23(25)30-28(32)20-14-27(34)31(15-20)24-9-5-3-7-22(24)29/h3-13,20-21,33H,14-17H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 473.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 97263273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).