N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine

C41H40ClF3N6O — CID 129185849

About N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine

N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 129185849) has the molecular formula C41H40ClF3N6O and a molecular weight of 725.26 g/mol. Its IUPAC name is N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine
• PubChem CID: 129185849
• Molecular Formula: C41H40ClF3N6O
• Molecular Weight: 725.26 g/mol
• Exact Mass: 724.29
• IUPAC Name: N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine
• SMILES: FC(F)(F)Oc1ccc(-c2cn(CCCCN(c3ccccn3)c3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
• InChI: InChI=1S/C41H40ClF3N6O/c42-37-10-2-1-9-33(37)29-49-25-23-48(24-26-49)28-31-13-18-38-35(27-31)36(32-14-16-34(17-15-32)52-41(43,44)45)30-50(38)21-7-8-22-51(39-11-3-5-19-46-39)40-12-4-6-20-47-40/h1-6,9-20,27,30H,7-8,21-26,28-29H2
• InChIKey: FEEFDHJARSBQHW-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 49.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.26
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?

The IUPAC name of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine (CID 129185849) is N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine.

What is the SMILES notation for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?

The canonical SMILES for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine is FC(F)(F)Oc1ccc(-c2cn(CCCCN(c3ccccn3)c3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.

What is the InChIKey of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?

The InChIKey is FEEFDHJARSBQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClF3N6O/c42-37-10-2-1-9-33(37)29-49-25-23-48(24-26-49)28-31-13-18-38-35(27-31)36(32-14-16-34(17-15-32)52-41(43,44)45)30-50(38)21-7-8-22-51(39-11-3-5-19-46-39)40-12-4-6-20-47-40/h1-6,9-20,27,30H,7-8,21-26,28-29H2.

What are the key properties of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?

N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 725.26 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 129185849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).