N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide

C36H42Cl2F3N5O4 — CID 54356769

About N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide (PubChem CID 54356769) has the molecular formula C36H42Cl2F3N5O4 and a molecular weight of 736.66 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
• PubChem CID: 54356769
• Molecular Formula: C36H42Cl2F3N5O4
• Molecular Weight: 736.66 g/mol
• Exact Mass: 735.26
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
• SMILES: COc1ccc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3CCOCC(F)(F)F)CC2)c2ccc(Cl)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C36H42Cl2F3N5O4/c1-44(34(47)28-10-9-27(48-2)21-33(28)49-3)22-25(24-8-11-29(37)30(38)20-24)12-15-45-16-13-26(14-17-45)42-35-43-31-6-4-5-7-32(31)46(35)18-19-50-23-36(39,40)41/h4-11,20-21,25-26H,12-19,22-23H2,1-3H3,(H,42,43)
• InChIKey: UJQIONURWRPDQB-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.66
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide (CID 54356769) is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3CCOCC(F)(F)F)CC2)c2ccc(Cl)c(Cl)c2)c(OC)c1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide?

The InChIKey is UJQIONURWRPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2F3N5O4/c1-44(34(47)28-10-9-27(48-2)21-33(28)49-3)22-25(24-8-11-29(37)30(38)20-24)12-15-45-16-13-26(14-17-45)42-35-43-31-6-4-5-7-32(31)46(35)18-19-50-23-36(39,40)41/h4-11,20-21,25-26H,12-19,22-23H2,1-3H3,(H,42,43).

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide has a molecular weight of 736.66 g/mol, XLogP of 7.76, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 54356769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).