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

C34H38Cl2F3N5O2 — CID 54559177

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

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 54559177) has the molecular formula C34H38Cl2F3N5O2 and a molecular weight of 676.61 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]-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]-N-methylbenzamide
• PubChem CID: 54559177
• Molecular Formula: C34H38Cl2F3N5O2
• Molecular Weight: 676.61 g/mol
• Exact Mass: 675.24
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: CN(CC(CCN1CCC(Nc2nc3ccccc3n2CCOCC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
• InChI: InChI=1S/C34H38Cl2F3N5O2/c1-42(32(45)24-7-3-2-4-8-24)22-26(25-11-12-28(35)29(36)21-25)13-16-43-17-14-27(15-18-43)40-33-41-30-9-5-6-10-31(30)44(33)19-20-46-23-34(37,38)39/h2-12,21,26-27H,13-20,22-23H2,1H3,(H,40,41)
• InChIKey: ZPIGZJXPAQIMRJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.61
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-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]-N-methylbenzamide (CID 54559177) is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-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]-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]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3ccccc3n2CCOCC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.

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]-N-methylbenzamide?

The InChIKey is ZPIGZJXPAQIMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2F3N5O2/c1-42(32(45)24-7-3-2-4-8-24)22-26(25-11-12-28(35)29(36)21-25)13-16-43-17-14-27(15-18-43)40-33-41-30-9-5-6-10-31(30)44(33)19-20-46-23-34(37,38)39/h2-12,21,26-27H,13-20,22-23H2,1H3,(H,40,41).

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]-N-methylbenzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 676.61 g/mol, XLogP of 7.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-methylbenzamide is sourced from PubChem (CID 54559177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).