2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid

C20H19ClFN3O3 — CID 155988172

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCCn1c(C)nc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C20H19ClFN3O3/c1-3-25-12(2)23-17-8-13(5-7-18(17)25)20(28)24(11-19(26)27)10-14-4-6-15(22)9-16(14)21/h4-9H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyQODDWFOPAFJZLU-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.88
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid

2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid (PubChem CID 155988172) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid
PubChem CID155988172
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCCn1c(C)nc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C20H19ClFN3O3/c1-3-25-12(2)23-17-8-13(5-7-18(17)25)20(28)24(11-19(26)27)10-14-4-6-15(22)9-16(14)21/h4-9H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyQODDWFOPAFJZLU-UHFFFAOYSA-N
XLogP3.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid (CID 155988172) is 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid is CCn1c(C)nc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid?
The InChIKey is QODDWFOPAFJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-3-25-12(2)23-17-8-13(5-7-18(17)25)20(28)24(11-19(26)27)10-14-4-6-15(22)9-16(14)21/h4-9H,3,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid?
2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid has a molecular weight of 403.84 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 155988172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).