4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one

C27H23ClF4N4O2 — CID 146587578

About 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one

4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one (PubChem CID 146587578) has the molecular formula C27H23ClF4N4O2 and a molecular weight of 546.95 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one
• PubChem CID: 146587578
• Molecular Formula: C27H23ClF4N4O2
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.14
• IUPAC Name: 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one
• SMILES: O=C1CN(C(O)N2C(c3cccc(C(F)(F)F)c3)=NC(c3ccc(Cl)cc3)C2c2cccc(F)c2)CCN1
• InChI: InChI=1S/C27H23ClF4N4O2/c28-20-9-7-16(8-10-20)23-24(17-3-2-6-21(29)14-17)36(26(38)35-12-11-33-22(37)15-35)25(34-23)18-4-1-5-19(13-18)27(30,31)32/h1-10,13-14,23-24,26,38H,11-12,15H2,(H,33,37)
• InChIKey: OZLILJQJTKEXRI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one?

The IUPAC name of 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one (CID 146587578) is 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one.

What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one?

The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one is O=C1CN(C(O)N2C(c3cccc(C(F)(F)F)c3)=NC(c3ccc(Cl)cc3)C2c2cccc(F)c2)CCN1.

What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one?

The InChIKey is OZLILJQJTKEXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N4O2/c28-20-9-7-16(8-10-20)23-24(17-3-2-6-21(29)14-17)36(26(38)35-12-11-33-22(37)15-35)25(34-23)18-4-1-5-19(13-18)27(30,31)32/h1-10,13-14,23-24,26,38H,11-12,15H2,(H,33,37).

What are the key properties of 4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one?

4-[[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one has a molecular weight of 546.95 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 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-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-hydroxymethyl]piperazin-2-one is sourced from PubChem (CID 146587578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).