N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide

C39H42Cl2FN5O3 — CID 67591036

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

N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide (PubChem CID 67591036) has the molecular formula C39H42Cl2FN5O3 and a molecular weight of 718.70 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
• PubChem CID: 67591036
• Molecular Formula: C39H42Cl2FN5O3
• Molecular Weight: 718.70 g/mol
• Exact Mass: 717.26
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
• SMILES: CCC(c1ccc(Cl)c(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C39H42Cl2FN5O3/c1-5-30(25-11-16-32(40)33(41)22-25)37(46(2)38(48)31-15-14-29(49-3)23-35(31)50-4)47-19-17-28(18-20-47)43-39-44-34-8-6-7-26(36(34)45-39)21-24-9-12-27(42)13-10-24/h6-16,22-23,28,30,37H,5,17-21H2,1-4H3,(H2,43,44,45)
• InChIKey: GBYVWPDVJIDTKW-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide (CID 67591036) is N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide.

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

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide is CCC(c1ccc(Cl)c(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccc(OC)cc1OC.

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

The InChIKey is GBYVWPDVJIDTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2FN5O3/c1-5-30(25-11-16-32(40)33(41)22-25)37(46(2)38(48)31-15-14-29(49-3)23-35(31)50-4)47-19-17-28(18-20-47)43-39-44-34-8-6-7-26(36(34)45-39)21-24-9-12-27(42)13-10-24/h6-16,22-23,28,30,37H,5,17-21H2,1-4H3,(H2,43,44,45).

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

N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide has a molecular weight of 718.70 g/mol, XLogP of 8.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 67591036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).