(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

C28H28FN3O3 — CID 92902247

IUPAC(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1cccc(C)c1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C28H28FN3O3/c1-18-6-5-7-19(2)27(18)35-17-23(33)16-32-25-9-4-3-8-24(25)30-28(32)20-14-26(34)31(15-20)22-12-10-21(29)11-13-22/h3-13,20,23,33H,14-17H2,1-2H3/t20-,23+/m0/s1
InChIKeySHLKFQKBVPZSMY-NZQKXSOJSA-N
MW473.55 g/mol
LogP4.75
Rot. Bonds7

About (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 92902247) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID92902247
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1cccc(C)c1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C28H28FN3O3/c1-18-6-5-7-19(2)27(18)35-17-23(33)16-32-25-9-4-3-8-24(25)30-28(32)20-14-26(34)31(15-20)22-12-10-21(29)11-13-22/h3-13,20,23,33H,14-17H2,1-2H3/t20-,23+/m0/s1
InChIKeySHLKFQKBVPZSMY-NZQKXSOJSA-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)-1-(4-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27407865
(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902139
4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841597
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 43841589
4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841598
(4S)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407569
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
1-benzyl-4-[1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841724
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 92902247) is (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is Cc1cccc(C)c1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21.
What is the InChIKey of (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is SHLKFQKBVPZSMY-NZQKXSOJSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-18-6-5-7-19(2)27(18)35-17-23(33)16-32-25-9-4-3-8-24(25)30-28(32)20-14-26(34)31(15-20)22-12-10-21(29)11-13-22/h3-13,20,23,33H,14-17H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-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 (4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 92902247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).