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

C27H24F7N7O — CID 164938170

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

2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938170) has the molecular formula C27H24F7N7O and a molecular weight of 595.52 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-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-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 164938170
• Molecular Formula: C27H24F7N7O
• Molecular Weight: 595.52 g/mol
• Exact Mass: 595.19
• IUPAC Name: 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1)c1cnc(-c2c(-c3ccc(F)cc3)ncn2CC(F)(F)F)[nH]1
• InChI: InChI=1S/C27H24F7N7O/c28-18-3-1-17(2-4-18)22-23(41(16-36-22)15-27(32,33)34)24-35-13-21(38-24)25(42)37-19-5-7-20(8-6-19)40-11-9-39(10-12-40)14-26(29,30)31/h1-8,13,16H,9-12,14-15H2,(H,35,38)(H,37,42)
• InChIKey: WQWYJPAWMRLFLD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.58
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-(2,2,2-trifluoroethyl)imidazol-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-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (CID 164938170) is 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-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-(2,2,2-trifluoroethyl)imidazol-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-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is O=C(Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1)c1cnc(-c2c(-c3ccc(F)cc3)ncn2CC(F)(F)F)[nH]1.

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

The InChIKey is WQWYJPAWMRLFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7N7O/c28-18-3-1-17(2-4-18)22-23(41(16-36-22)15-27(32,33)34)24-35-13-21(38-24)25(42)37-19-5-7-20(8-6-19)40-11-9-39(10-12-40)14-26(29,30)31/h1-8,13,16H,9-12,14-15H2,(H,35,38)(H,37,42).

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

2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 595.52 g/mol, XLogP of 5.58, 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-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).