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

C26H23F4N7O2 — CID 164938191

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

2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938191) has the molecular formula C26H23F4N7O2 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-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-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 164938191
• Molecular Formula: C26H23F4N7O2
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
• SMILES: CN1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc2)CC1=O
• InChI: InChI=1S/C26H23F4N7O2/c1-35-10-11-36(13-21(35)38)19-8-6-18(7-9-19)33-25(39)20-12-31-24(34-20)23-22(16-2-4-17(27)5-3-16)32-15-37(23)14-26(28,29)30/h2-9,12,15H,10-11,13-14H2,1H3,(H,31,34)(H,33,39)
• InChIKey: BWASDDRXKHRLPW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	4.17
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-methyl-3-oxopiperazin-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-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938191) is 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-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-methyl-3-oxopiperazin-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-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CN1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc2)CC1=O.

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

The InChIKey is BWASDDRXKHRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O2/c1-35-10-11-36(13-21(35)38)19-8-6-18(7-9-19)33-25(39)20-12-31-24(34-20)23-22(16-2-4-17(27)5-3-16)32-15-37(23)14-26(28,29)30/h2-9,12,15H,10-11,13-14H2,1H3,(H,31,34)(H,33,39).

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

2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 4.17, 6 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-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).