2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide

C28H29F4N7O — CID 164938165

About 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide

2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938165) has the molecular formula C28H29F4N7O and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 164938165
• Molecular Formula: C28H29F4N7O
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
• SMILES: CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CC(F)(F)F)CC3)cc2)[nH]1
• InChI: InChI=1S/C28H29F4N7O/c1-18(2)39-17-34-24(19-3-5-20(29)6-4-19)25(39)26-33-15-23(36-26)27(40)35-21-7-9-22(10-8-21)38-13-11-37(12-14-38)16-28(30,31)32/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,33,36)(H,35,40)
• InChIKey: JXZWEVUZCNVIPJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

The IUPAC name of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (CID 164938165) is 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide.

What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

The canonical SMILES for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CC(F)(F)F)CC3)cc2)[nH]1.

What is the InChIKey of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

The InChIKey is JXZWEVUZCNVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O/c1-18(2)39-17-34-24(19-3-5-20(29)6-4-19)25(39)26-33-15-23(36-26)27(40)35-21-7-9-22(10-8-21)38-13-11-37(12-14-38)16-28(30,31)32/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,33,36)(H,35,40).

What are the key properties of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).