4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid

C17H13F2N3O3 — CID 154862991

IUPAC4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1
InChIInChI=1S/C17H13F2N3O3/c18-14(19)15-21-12-6-5-11(7-13(12)22-15)16(23)20-8-9-1-3-10(4-2-9)17(24)25/h1-7,14H,8H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyJFIQAWUHICZKDQ-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.13
Rot. Bonds5

About 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid

4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 154862991) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
PubChem CID154862991
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1
InChIInChI=1S/C17H13F2N3O3/c18-14(19)15-21-12-6-5-11(7-13(12)22-15)16(23)20-8-9-1-3-10(4-2-9)17(24)25/h1-7,14H,8H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyJFIQAWUHICZKDQ-UHFFFAOYSA-N
XLogP3.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 167851863
2-(difluoromethyl)-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 56561104
N-[2-(3,5-dichlorophenyl)ethyl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56539158
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 141342688
N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71690232
4-(benzamidomethyl)benzoic acid
CID 10879683
2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 56561065
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
2-(difluoromethyl)-N-(oxan-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 138998345
1-[6-(benzylcarbamoyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156060

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid (CID 154862991) is 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1.
What is the InChIKey of 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is JFIQAWUHICZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c18-14(19)15-21-12-6-5-11(7-13(12)22-15)16(23)20-8-9-1-3-10(4-2-9)17(24)25/h1-7,14H,8H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 345.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 154862991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).