N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

C32H31F2N3O3 — CID 167525243

About N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (PubChem CID 167525243) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• PubChem CID: 167525243
• Molecular Formula: C32H31F2N3O3
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• SMILES: CC#Cc1cc(C)c(-c2cc(-c3nc(C)c(C(=O)Nc4cccc(C(F)(F)CC)c4)n3O)ccc2OC)c(C)c1
• InChI: InChI=1S/C32H31F2N3O3/c1-7-10-22-15-19(3)28(20(4)16-22)26-17-23(13-14-27(26)40-6)30-35-21(5)29(37(30)39)31(38)36-25-12-9-11-24(18-25)32(33,34)8-2/h9,11-18,39H,8H2,1-6H3,(H,36,38)
• InChIKey: HUASSNTVKQPEOP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (CID 167525243) is N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

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

The canonical SMILES for N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is CC#Cc1cc(C)c(-c2cc(-c3nc(C)c(C(=O)Nc4cccc(C(F)(F)CC)c4)n3O)ccc2OC)c(C)c1.

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

The InChIKey is HUASSNTVKQPEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-7-10-22-15-19(3)28(20(4)16-22)26-17-23(13-14-27(26)40-6)30-35-21(5)29(37(30)39)31(38)36-25-12-9-11-24(18-25)32(33,34)8-2/h9,11-18,39H,8H2,1-6H3,(H,36,38).

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

N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 167525243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).