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

C35H36ClF3N6O — CID 129193621

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

N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine (PubChem CID 129193621) has the molecular formula C35H36ClF3N6O and a molecular weight of 649.16 g/mol. Its IUPAC name is N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine
• PubChem CID: 129193621
• Molecular Formula: C35H36ClF3N6O
• Molecular Weight: 649.16 g/mol
• Exact Mass: 648.26
• IUPAC Name: N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine
• SMILES: FC(F)(F)Oc1ccc(-c2cn(CCCCNc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)nc1
• InChI: InChI=1S/C35H36ClF3N6O/c36-31-8-2-1-7-27(31)24-44-19-17-43(18-20-44)23-26-10-13-33-29(21-26)30(32-12-11-28(22-42-32)46-35(37,38)39)25-45(33)16-6-5-15-41-34-9-3-4-14-40-34/h1-4,7-14,21-22,25H,5-6,15-20,23-24H2,(H,40,41)
• InChIKey: RXNWWPHYLFVCRR-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.16
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
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-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine?

The IUPAC name of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine (CID 129193621) is N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine.

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

The canonical SMILES for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine is FC(F)(F)Oc1ccc(-c2cn(CCCCNc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)nc1.

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

The InChIKey is RXNWWPHYLFVCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF3N6O/c36-31-8-2-1-7-27(31)24-44-19-17-43(18-20-44)23-26-10-13-33-29(21-26)30(32-12-11-28(22-42-32)46-35(37,38)39)25-45(33)16-6-5-15-41-34-9-3-4-14-40-34/h1-4,7-14,21-22,25H,5-6,15-20,23-24H2,(H,40,41).

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

N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine has a molecular weight of 649.16 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 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-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]butyl]pyridin-2-amine is sourced from PubChem (CID 129193621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).