6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine

C50H54F6N8O2 — CID 162679460

About 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine

6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine (PubChem CID 162679460) has the molecular formula C50H54F6N8O2 and a molecular weight of 913.02 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine
• PubChem CID: 162679460
• Molecular Formula: C50H54F6N8O2
• Molecular Weight: 913.02 g/mol
• Exact Mass: 912.43
• IUPAC Name: 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine
• SMILES: FC(F)(F)Oc1cccc(-c2cc(NCCCN3CCN(CCCNc4cc(-c5cccc(OC(F)(F)F)c5)nc5ccc(N6CCCC6)cc45)CC3)c3cc(N4CCCC4)ccc3n2)c1
• InChI: InChI=1S/C50H54F6N8O2/c51-49(52,53)65-39-11-5-9-35(29-39)45-33-47(41-31-37(13-15-43(41)59-45)63-21-1-2-22-63)57-17-7-19-61-25-27-62(28-26-61)20-8-18-58-48-34-46(36-10-6-12-40(30-36)66-50(54,55)56)60-44-16-14-38(32-42(44)48)64-23-3-4-24-64/h5-6,9-16,29-34H,1-4,7-8,17-28H2,(H,57,59)(H,58,60)
• InChIKey: TVWBNQUEWKHXGZ-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 81.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.02
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
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 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine?

The IUPAC name of 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine (CID 162679460) is 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine.

What is the SMILES notation for 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine?

The canonical SMILES for 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine is FC(F)(F)Oc1cccc(-c2cc(NCCCN3CCN(CCCNc4cc(-c5cccc(OC(F)(F)F)c5)nc5ccc(N6CCCC6)cc45)CC3)c3cc(N4CCCC4)ccc3n2)c1.

What is the InChIKey of 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine?

The InChIKey is TVWBNQUEWKHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F6N8O2/c51-49(52,53)65-39-11-5-9-35(29-39)45-33-47(41-31-37(13-15-43(41)59-45)63-21-1-2-22-63)57-17-7-19-61-25-27-62(28-26-61)20-8-18-58-48-34-46(36-10-6-12-40(30-36)66-50(54,55)56)60-44-16-14-38(32-42(44)48)64-23-3-4-24-64/h5-6,9-16,29-34H,1-4,7-8,17-28H2,(H,57,59)(H,58,60).

What are the key properties of 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine?

6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine has a molecular weight of 913.02 g/mol, XLogP of 11.04, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine is sourced from PubChem (CID 162679460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).