2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

C29H27F4N3O3 — CID 167525239

About 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (PubChem CID 167525239) has the molecular formula C29H27F4N3O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• PubChem CID: 167525239
• Molecular Formula: C29H27F4N3O3
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• SMILES: CCC(F)(F)c1cccc(NC(=O)c2c(C)nc(-c3ccc(OC(F)F)c(-c4c(C)cccc4C)c3)n2O)c1
• InChI: InChI=1S/C29H27F4N3O3/c1-5-29(32,33)20-10-7-11-21(15-20)35-27(37)25-18(4)34-26(36(25)38)19-12-13-23(39-28(30)31)22(14-19)24-16(2)8-6-9-17(24)3/h6-15,28,38H,5H2,1-4H3,(H,35,37)
• InChIKey: SOCSMHYVJGQVFA-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The IUPAC name of 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (CID 167525239) is 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

What is the SMILES notation for 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The canonical SMILES for 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is CCC(F)(F)c1cccc(NC(=O)c2c(C)nc(-c3ccc(OC(F)F)c(-c4c(C)cccc4C)c3)n2O)c1.

What is the InChIKey of 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The InChIKey is SOCSMHYVJGQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3/c1-5-29(32,33)20-10-7-11-21(15-20)35-27(37)25-18(4)34-26(36(25)38)19-12-13-23(39-28(30)31)22(14-19)24-16(2)8-6-9-17(24)3/h6-15,28,38H,5H2,1-4H3,(H,35,37).

What are the key properties of 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 167525239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).