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

C36H44F3N5O4 — CID 54549510

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

N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 54549510) has the molecular formula C36H44F3N5O4 and a molecular weight of 667.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 54549510
• Molecular Formula: C36H44F3N5O4
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.33
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: COc1ccc(C(CCN2CCC(Nc3nc4ccccc4n3CCOCC(F)(F)F)CC2)CN(C)C(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C36H44F3N5O4/c1-42(34(45)26-9-5-4-6-10-26)24-28(27-13-14-32(46-2)33(23-27)47-3)15-18-43-19-16-29(17-20-43)40-35-41-30-11-7-8-12-31(30)44(35)21-22-48-25-36(37,38)39/h4-14,23,28-29H,15-22,24-25H2,1-3H3,(H,40,41)
• InChIKey: ZIXBQNFRIOXENK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	6.45
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-dimethoxyphenyl)-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-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 54549510) is N-[2-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is COc1ccc(C(CCN2CCC(Nc3nc4ccccc4n3CCOCC(F)(F)F)CC2)CN(C)C(=O)c2ccccc2)cc1OC.

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

The InChIKey is ZIXBQNFRIOXENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N5O4/c1-42(34(45)26-9-5-4-6-10-26)24-28(27-13-14-32(46-2)33(23-27)47-3)15-18-43-19-16-29(17-20-43)40-35-41-30-11-7-8-12-31(30)44(35)21-22-48-25-36(37,38)39/h4-14,23,28-29H,15-22,24-25H2,1-3H3,(H,40,41).

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

N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 667.77 g/mol, XLogP of 6.45, 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-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 54549510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).