2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid

C20H19F2N3O3 — CID 110165737

IUPAC2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCC(C)n1cnc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc21
InChIInChI=1S/C20H19F2N3O3/c1-12(2)25-11-23-16-8-13(6-7-17(16)25)20(28)24(10-18(26)27)9-14-4-3-5-15(21)19(14)22/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)
InChIKeyBILYJQBOYOIECE-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid

2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid (PubChem CID 110165737) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
PubChem CID110165737
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCC(C)n1cnc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc21
InChIInChI=1S/C20H19F2N3O3/c1-12(2)25-11-23-16-8-13(6-7-17(16)25)20(28)24(10-18(26)27)9-14-4-3-5-15(21)19(14)22/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)
InChIKeyBILYJQBOYOIECE-UHFFFAOYSA-N
XLogP3.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110165527
2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 110165490
2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165448
N-benzyl-N-methyl-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765703
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
N-benzyl-2-(1-propan-2-ylbenzimidazol-5-yl)acetamide
CID 110773039
2-(2-methylphenyl)-N-[(1-propan-2-ylbenzimidazol-5-yl)methyl]acetamide
CID 50844785
2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
CID 110165651
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137
N-benzyl-N-ethyl-1-methylbenzimidazole-5-carboxamide
CID 110692583
2-[(3-fluorophenyl)methyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165667
N-(3-acetamidophenyl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765757

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid (CID 110165737) is 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid is CC(C)n1cnc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc21.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
The InChIKey is BILYJQBOYOIECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-12(2)25-11-23-16-8-13(6-7-17(16)25)20(28)24(10-18(26)27)9-14-4-3-5-15(21)19(14)22/h3-8,11-12H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid has a molecular weight of 387.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 110165737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).