N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide

C52H49F6N9O3 — CID 162510003

About N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 162510003) has the molecular formula C52H49F6N9O3 and a molecular weight of 962.01 g/mol. Its IUPAC name is N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 162510003
• Molecular Formula: C52H49F6N9O3
• Molecular Weight: 962.01 g/mol
• Exact Mass: 961.39
• IUPAC Name: N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
• SMILES: NCCCCOc1cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C52H49F6N9O3/c53-51(54,55)40-19-15-38(16-20-40)49(68)64-47-13-7-11-44(62-47)34-66(32-42-9-1-4-24-60-42)30-36-27-37(29-46(28-36)70-26-6-3-23-59)31-67(33-43-10-2-5-25-61-43)35-45-12-8-14-48(63-45)65-50(69)39-17-21-41(22-18-39)52(56,57)58/h1-2,4-5,7-22,24-25,27-29H,3,6,23,26,30-35,59H2,(H,62,64,68)(H,63,65,69)
• InChIKey: OCLHMSXXEWFCSD-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 151.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.01
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide (CID 162510003) is N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide is NCCCCOc1cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1.

What is the InChIKey of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?

The InChIKey is OCLHMSXXEWFCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49F6N9O3/c53-51(54,55)40-19-15-38(16-20-40)49(68)64-47-13-7-11-44(62-47)34-66(32-42-9-1-4-24-60-42)30-36-27-37(29-46(28-36)70-26-6-3-23-59)31-67(33-43-10-2-5-25-61-43)35-45-12-8-14-48(63-45)65-50(69)39-17-21-41(22-18-39)52(56,57)58/h1-2,4-5,7-22,24-25,27-29H,3,6,23,26,30-35,59H2,(H,62,64,68)(H,63,65,69).

What are the key properties of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?

N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 962.01 g/mol, XLogP of 10.33, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162510003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).