1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid

C13H11ClFN3O3 — CID 107496672

IUPAC1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c14-9-5-8(1-2-10(9)15)12(19)16-3-4-18-6-11(13(20)21)17-7-18/h1-2,5-7H,3-4H2,(H,16,19)(H,20,21)
InChIKeyHFDYMXSJWBKNFW-UHFFFAOYSA-N
MW311.70 g/mol
LogP1.80
Rot. Bonds5

About 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496672) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496672
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c14-9-5-8(1-2-10(9)15)12(19)16-3-4-18-6-11(13(20)21)17-7-18/h1-2,5-7H,3-4H2,(H,16,19)(H,20,21)
InChIKeyHFDYMXSJWBKNFW-UHFFFAOYSA-N
XLogP1.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496870
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500519
1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497035
1-[2-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859
1-[2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 167926268
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-(1H-pyrazole-4-carbonylamino)ethyl]imidazole-4-carboxylic acid
CID 107496974
1-[2-[(6-fluoropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497359
1-[2-[(6-chloropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497519
1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 138029181
1-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496672) is 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is HFDYMXSJWBKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-9-5-8(1-2-10(9)15)12(19)16-3-4-18-6-11(13(20)21)17-7-18/h1-2,5-7H,3-4H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 311.70 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).