[4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate

C30H32F2N3O6P — CID 175376762

About [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate

[4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate (PubChem CID 175376762) has the molecular formula C30H32F2N3O6P and a molecular weight of 599.57 g/mol. Its IUPAC name is [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 175376762
• Molecular Formula: C30H32F2N3O6P
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.20
• IUPAC Name: [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate
• SMILES: CCC(F)(F)c1cccc(NC(=O)c2nc(-c3ccc(OC)c(-c4ccccc4C)c3C)n(COP(=O)(O)O)c2C)c1
• InChI: InChI=1S/C30H32F2N3O6P/c1-6-30(31,32)21-11-9-12-22(16-21)33-29(36)27-20(4)35(17-41-42(37,38)39)28(34-27)24-14-15-25(40-5)26(19(24)3)23-13-8-7-10-18(23)2/h7-16H,6,17H2,1-5H3,(H,33,36)(H2,37,38,39)
• InChIKey: JJEUSEJTFHUCME-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate (CID 175376762) is [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate is CCC(F)(F)c1cccc(NC(=O)c2nc(-c3ccc(OC)c(-c4ccccc4C)c3C)n(COP(=O)(O)O)c2C)c1.

What is the InChIKey of [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is JJEUSEJTFHUCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N3O6P/c1-6-30(31,32)21-11-9-12-22(16-21)33-29(36)27-20(4)35(17-41-42(37,38)39)28(34-27)24-14-15-25(40-5)26(19(24)3)23-13-8-7-10-18(23)2/h7-16H,6,17H2,1-5H3,(H,33,36)(H2,37,38,39).

What are the key properties of [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate?

[4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 599.57 g/mol, XLogP of 6.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 175376762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).