3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid

C12H11F2N3O3 — CID 167851863

IUPAC3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C12H11F2N3O3/c13-10(14)11-16-7-2-1-6(5-8(7)17-11)12(20)15-4-3-9(18)19/h1-2,5,10H,3-4H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyBBSVBXVYTHXZOX-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.71
Rot. Bonds5

About 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 167851863) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID167851863
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C12H11F2N3O3/c13-10(14)11-16-7-2-1-6(5-8(7)17-11)12(20)15-4-3-9(18)19/h1-2,5,10H,3-4H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyBBSVBXVYTHXZOX-UHFFFAOYSA-N
XLogP1.71
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991
N-[2-(3,5-dichlorophenyl)ethyl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56539158
2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 56561065
2-(difluoromethyl)-N-(oxan-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 138998345
2-(difluoromethyl)-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 56561104
2-(difluoromethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 56563825
2-(difluoromethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 56561316
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120
2-methoxyethyl N-[3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]carbamate
CID 56561529
N-(3-anilino-3-oxopropyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 74240019
2-(difluoromethyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3H-benzimidazole-5-carboxamide
CID 56561284
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid (CID 167851863) is 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is BBSVBXVYTHXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c13-10(14)11-16-7-2-1-6(5-8(7)17-11)12(20)15-4-3-9(18)19/h1-2,5,10H,3-4H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 167851863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).