3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide

C28H28F4N4O — CID 166657276

About 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide

3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide (PubChem CID 166657276) has the molecular formula C28H28F4N4O and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide
• PubChem CID: 166657276
• Molecular Formula: C28H28F4N4O
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide
• SMILES: C=Cn1c(C(=C)F)nc(C)c1C(=O)NCc1ccc(N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C28H28F4N4O/c1-4-36-25(19(3)34-26(36)18(2)29)27(37)33-17-20-5-11-24(12-6-20)35-15-13-22(14-16-35)21-7-9-23(10-8-21)28(30,31)32/h4-12,22H,1-2,13-17H2,3H3,(H,33,37)
• InChIKey: IXCYHFQTPYEGBO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide?

The IUPAC name of 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide (CID 166657276) is 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide.

What is the SMILES notation for 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide?

The canonical SMILES for 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide is C=Cn1c(C(=C)F)nc(C)c1C(=O)NCc1ccc(N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide?

The InChIKey is IXCYHFQTPYEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O/c1-4-36-25(19(3)34-26(36)18(2)29)27(37)33-17-20-5-11-24(12-6-20)35-15-13-22(14-16-35)21-7-9-23(10-8-21)28(30,31)32/h4-12,22H,1-2,13-17H2,3H3,(H,33,37).

What are the key properties of 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide?

3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-2-(1-fluoroethenyl)-5-methyl-N-[[4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 166657276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).