5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

C37H36F5N3O2 — CID 142917501

About 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (PubChem CID 142917501) has the molecular formula C37H36F5N3O2 and a molecular weight of 649.70 g/mol. Its IUPAC name is 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

Molecular Properties

• Compound Name: 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
• PubChem CID: 142917501
• Molecular Formula: C37H36F5N3O2
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.27
• IUPAC Name: 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
• SMILES: C=C(F)/C=C\C(=C)C1(c2ccc(F)cc2)N=C(c2ccc(OC)cc2)N(CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)C1=O
• InChI: InChI=1S/C37H36F5N3O2/c1-25(5-6-26(2)38)36(30-13-15-32(39)16-14-30)35(46)45(34(43-36)29-9-17-33(47-3)18-10-29)22-4-21-44-23-19-28(20-24-44)27-7-11-31(12-8-27)37(40,41)42/h5-18,28H,1-2,4,19-24H2,3H3/b6-5-
• InChIKey: LHUSBSHEQWQOKY-WAYWQWQTSA-N
• XLogP: 8.20
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

The IUPAC name of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (CID 142917501) is 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

What is the SMILES notation for 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

The canonical SMILES for 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is C=C(F)/C=C\C(=C)C1(c2ccc(F)cc2)N=C(c2ccc(OC)cc2)N(CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)C1=O.

What is the InChIKey of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

The InChIKey is LHUSBSHEQWQOKY-WAYWQWQTSA-N. The full InChI is InChI=1S/C37H36F5N3O2/c1-25(5-6-26(2)38)36(30-13-15-32(39)16-14-30)35(46)45(34(43-36)29-9-17-33(47-3)18-10-29)22-4-21-44-23-19-28(20-24-44)27-7-11-31(12-8-27)37(40,41)42/h5-18,28H,1-2,4,19-24H2,3H3/b6-5-.

What are the key properties of 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one has a molecular weight of 649.70 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).