N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide

C36H39Cl2F3N8O3 — CID 21223650

About N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide (PubChem CID 21223650) has the molecular formula C36H39Cl2F3N8O3 and a molecular weight of 759.66 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
• PubChem CID: 21223650
• Molecular Formula: C36H39Cl2F3N8O3
• Molecular Weight: 759.66 g/mol
• Exact Mass: 758.25
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
• SMILES: COc1ccc(C2C=NN=N2)cc1C(=O)N(C)CC(CCN1CCCN(c2nc3ccccc3n2CCOC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C36H39Cl2F3N8O3/c1-46(34(50)27-20-25(9-11-33(27)51-2)31-22-42-45-44-31)23-26(24-8-10-28(37)29(38)21-24)12-15-47-13-5-14-48(17-16-47)35-43-30-6-3-4-7-32(30)49(35)18-19-52-36(39,40)41/h3-4,6-11,20-22,26,31H,5,12-19,23H2,1-2H3
• InChIKey: FFROPGKWLYWDIR-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 100.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.66
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide (CID 21223650) is N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide is COc1ccc(C2C=NN=N2)cc1C(=O)N(C)CC(CCN1CCCN(c2nc3ccccc3n2CCOC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

The InChIKey is FFROPGKWLYWDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2F3N8O3/c1-46(34(50)27-20-25(9-11-33(27)51-2)31-22-42-45-44-31)23-26(24-8-10-28(37)29(38)21-24)12-15-47-13-5-14-48(17-16-47)35-43-30-6-3-4-7-32(30)49(35)18-19-52-36(39,40)41/h3-4,6-11,20-22,26,31H,5,12-19,23H2,1-2H3.

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide has a molecular weight of 759.66 g/mol, XLogP of 7.84, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide is sourced from PubChem (CID 21223650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).