N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide

C19H16BrCl2FN4O3 — CID 89218682

About N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide (PubChem CID 89218682) has the molecular formula C19H16BrCl2FN4O3 and a molecular weight of 518.17 g/mol. Its IUPAC name is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
• PubChem CID: 89218682
• Molecular Formula: C19H16BrCl2FN4O3
• Molecular Weight: 518.17 g/mol
• Exact Mass: 515.98
• IUPAC Name: N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
• SMILES: COCc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)c(Br)[nH]1
• InChI: InChI=1S/C19H16BrCl2FN4O3/c1-29-8-14-26-16(18(20)27-14)19(28)25-7-9-2-3-13(22)17(15(9)23)30-12-5-10(21)4-11(24)6-12/h2-6H,7-8,24H2,1H3,(H,25,28)(H,26,27)
• InChIKey: JJBSESBVUAMJGY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 102.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.17
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide?

The IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide (CID 89218682) is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide.

What is the SMILES notation for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide?

The canonical SMILES for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide is COCc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)c(Br)[nH]1.

What is the InChIKey of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide?

The InChIKey is JJBSESBVUAMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2FN4O3/c1-29-8-14-26-16(18(20)27-14)19(28)25-7-9-2-3-13(22)17(15(9)23)30-12-5-10(21)4-11(24)6-12/h2-6H,7-8,24H2,1H3,(H,25,28)(H,26,27).

What are the key properties of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide?

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide has a molecular weight of 518.17 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 89218682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).