5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid

C19H16ClFN4O3 — CID 154323378

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid
SMILESCN(C)c1nc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)O)n1-c1ccccc1
InChIInChI=1S/C19H16ClFN4O3/c1-24(2)19-23-16(22-17(26)13-9-8-11(21)10-14(13)20)15(18(27)28)25(19)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,22,26)(H,27,28)
InChIKeyBCZVPHUVGNYJMP-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.68
Rot. Bonds5

About 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid

5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid (PubChem CID 154323378) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid
PubChem CID154323378
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid
SMILESCN(C)c1nc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)O)n1-c1ccccc1
InChIInChI=1S/C19H16ClFN4O3/c1-24(2)19-23-16(22-17(26)13-9-8-11(21)10-14(13)20)15(18(27)28)25(19)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,22,26)(H,27,28)
InChIKeyBCZVPHUVGNYJMP-UHFFFAOYSA-N
XLogP3.68
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid (CID 154323378) is 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid is CN(C)c1nc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)O)n1-c1ccccc1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid?
The InChIKey is BCZVPHUVGNYJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-24(2)19-23-16(22-17(26)13-9-8-11(21)10-14(13)20)15(18(27)28)25(19)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid?
5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid has a molecular weight of 402.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 154323378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).