N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide

C31H25F3N6O2 — CID 56974113

About N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide

N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (PubChem CID 56974113) has the molecular formula C31H25F3N6O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
• PubChem CID: 56974113
• Molecular Formula: C31H25F3N6O2
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.20
• IUPAC Name: N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
• SMILES: CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1
• InChI: InChI=1S/C31H25F3N6O2/c1-2-39-27(21-6-9-25(10-7-21)38-14-13-35-19-38)18-37-30(39)26(17-24-5-3-4-12-36-24)40(20-41)29-16-22-15-23(31(32,33)34)8-11-28(22)42-29/h3-16,18-20,26H,2,17H2,1H3
• InChIKey: KHUADOPASWWXJH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 81.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

The IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (CID 56974113) is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.

What is the SMILES notation for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

The canonical SMILES for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1.

What is the InChIKey of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

The InChIKey is KHUADOPASWWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2/c1-2-39-27(21-6-9-25(10-7-21)38-14-13-35-19-38)18-37-30(39)26(17-24-5-3-4-12-36-24)40(20-41)29-16-22-15-23(31(32,33)34)8-11-28(22)42-29/h3-16,18-20,26H,2,17H2,1H3.

What are the key properties of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide has a molecular weight of 570.58 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is sourced from PubChem (CID 56974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).