2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid

C17H13F2N3O3 — CID 166321480

IUPAC2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid
SMILESCc1nc2ccc(C(=O)NC(C(=O)O)c3cc(F)ccc3F)cc2[nH]1
InChIInChI=1S/C17H13F2N3O3/c1-8-20-13-5-2-9(6-14(13)21-8)16(23)22-15(17(24)25)11-7-10(18)3-4-12(11)19/h2-7,15H,1H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyZKBDTNMTCPWGNW-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.71
Rot. Bonds4

About 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid

2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid (PubChem CID 166321480) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid
PubChem CID166321480
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid
SMILESCc1nc2ccc(C(=O)NC(C(=O)O)c3cc(F)ccc3F)cc2[nH]1
InChIInChI=1S/C17H13F2N3O3/c1-8-20-13-5-2-9(6-14(13)21-8)16(23)22-15(17(24)25)11-7-10(18)3-4-12(11)19/h2-7,15H,1H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyZKBDTNMTCPWGNW-UHFFFAOYSA-N
XLogP2.71
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid
CID 97259411
N-[2-(4-fluorophenyl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 110692472
2-[(3-fluorobenzoyl)amino]-2-(2-fluorophenyl)acetic acid
CID 75357523
ethane;6-fluoro-2-methyl-1H-benzimidazole
CID 142961640
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
2-methyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3H-benzimidazole-5-carboxamide
CID 51495335
2-(methylamino)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 82493358
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
N-[1-(2,5-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60737307
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid (CID 166321480) is 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid is Cc1nc2ccc(C(=O)NC(C(=O)O)c3cc(F)ccc3F)cc2[nH]1.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid?
The InChIKey is ZKBDTNMTCPWGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c1-8-20-13-5-2-9(6-14(13)21-8)16(23)22-15(17(24)25)11-7-10(18)3-4-12(11)19/h2-7,15H,1H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid?
2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid has a molecular weight of 345.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 166321480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).