4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C30H30ClFN4O4 — CID 118880874

About 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 118880874) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 118880874
• Molecular Formula: C30H30ClFN4O4
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3cccc(F)c3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C30H30ClFN4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(19-7-9-21(31)10-8-19)28(20-5-4-6-22(32)15-20)36(29)30(38)35-14-13-33-26(37)17-35/h4-12,15-16,18,27-28H,13-14,17H2,1-3H3,(H,33,37)
• InChIKey: XRFLSVKWLKAENR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The IUPAC name of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 118880874) is 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3cccc(F)c3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1.

What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The InChIKey is XRFLSVKWLKAENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(19-7-9-21(31)10-8-19)28(20-5-4-6-22(32)15-20)36(29)30(38)35-14-13-33-26(37)17-35/h4-12,15-16,18,27-28H,13-14,17H2,1-3H3,(H,33,37).

What are the key properties of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 565.05 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 118880874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).