2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid

C25H22FN3O3 — CID 110165411

IUPAC2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCc1nc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C25H22FN3O3/c1-17-27-22-15-19(10-11-23(22)29(17)21-8-3-2-4-9-21)25(32)28(16-24(30)31)13-12-18-6-5-7-20(26)14-18/h2-11,14-15H,12-13,16H2,1H3,(H,30,31)
InChIKeyUJRPJJJEVIXUKI-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.24
Rot. Bonds7

About 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid

2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid (PubChem CID 110165411) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
PubChem CID110165411
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCc1nc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C25H22FN3O3/c1-17-27-22-15-19(10-11-23(22)29(17)21-8-3-2-4-9-21)25(32)28(16-24(30)31)13-12-18-6-5-7-20(26)14-18/h2-11,14-15H,12-13,16H2,1H3,(H,30,31)
InChIKeyUJRPJJJEVIXUKI-UHFFFAOYSA-N
XLogP4.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165667
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165448
2-[[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110165390
1-(3-fluorophenyl)-N-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxamide
CID 3244293
2-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165516
3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid
CID 110165481
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid
CID 129457481
N,N-dibenzyl-1,2-dimethylbenzimidazole-5-carboxamide
CID 100776245
2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
CID 110165651
2-(4-fluorophenyl)-1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55656773
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethyl-1-phenylbenzimidazole-5-carboxamide
CID 27800536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid (CID 110165411) is 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid is Cc1nc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2n1-c1ccccc1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid?
The InChIKey is UJRPJJJEVIXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-17-27-22-15-19(10-11-23(22)29(17)21-8-3-2-4-9-21)25(32)28(16-24(30)31)13-12-18-6-5-7-20(26)14-18/h2-11,14-15H,12-13,16H2,1H3,(H,30,31).
What are the key properties of 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid?
2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid has a molecular weight of 431.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 110165411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).