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

C30H32ClFN4O4 — CID 66837101

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

4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 66837101) has the molecular formula C30H32ClFN4O4 and a molecular weight of 567.06 g/mol. Its IUPAC name is 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 66837101
• Molecular Formula: C30H32ClFN4O4
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.21
• IUPAC Name: 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: COc1ccc(C2=NC(c3cccc(F)c3)C(C3C=CC(Cl)=CC3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C30H32ClFN4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(20-5-4-6-22(32)15-20)28(19-7-9-21(31)10-8-19)36(29)30(38)35-14-13-33-26(37)17-35/h4-7,9-12,15-16,18-19,27-28H,8,13-14,17H2,1-3H3,(H,33,37)
• InChIKey: CEYKBIDELSKYKW-UHFFFAOYSA-N
• XLogP: 5.04
• 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	567.06
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 66837101) is 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

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

The canonical SMILES for 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is COc1ccc(C2=NC(c3cccc(F)c3)C(C3C=CC(Cl)=CC3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1.

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

The InChIKey is CEYKBIDELSKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(20-5-4-6-22(32)15-20)28(19-7-9-21(31)10-8-19)36(29)30(38)35-14-13-33-26(37)17-35/h4-7,9-12,15-16,18-19,27-28H,8,13-14,17H2,1-3H3,(H,33,37).

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

4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 567.06 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 66837101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).