2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide

C28H27F4N7O — CID 164938193

About 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide

2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938193) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 164938193
• Molecular Formula: C28H27F4N7O
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide
• SMILES: CN1C2CCC1CN(c1ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc1)C2
• InChI: InChI=1S/C28H27F4N7O/c1-37-21-10-11-22(37)14-38(13-21)20-8-6-19(7-9-20)35-27(40)23-12-33-26(36-23)25-24(17-2-4-18(29)5-3-17)34-16-39(25)15-28(30,31)32/h2-9,12,16,21-22H,10-11,13-15H2,1H3,(H,33,36)(H,35,40)
• InChIKey: GSLGAAFZFKMWCH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.18
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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?

The IUPAC name of 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938193) is 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?

The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide is CN1C2CCC1CN(c1ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc1)C2.

What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?

The InChIKey is GSLGAAFZFKMWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O/c1-37-21-10-11-22(37)14-38(13-21)20-8-6-19(7-9-20)35-27(40)23-12-33-26(36-23)25-24(17-2-4-18(29)5-3-17)34-16-39(25)15-28(30,31)32/h2-9,12,16,21-22H,10-11,13-15H2,1H3,(H,33,36)(H,35,40).

What are the key properties of 2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?

2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 5.18, 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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).