4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide

C37H37F3N8O2 — CID 127035909

About 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide

4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide (PubChem CID 127035909) has the molecular formula C37H37F3N8O2 and a molecular weight of 682.75 g/mol. Its IUPAC name is 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
• PubChem CID: 127035909
• Molecular Formula: C37H37F3N8O2
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.30
• IUPAC Name: 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
• SMILES: CN1CCN(CC(=O)N2CCN(c3ccc(Nc4c(C(N)=O)cnc5ccc(-c6cnc7ccccc7c6)cc45)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C37H37F3N8O2/c1-45-10-12-46(13-11-45)23-34(49)48-16-14-47(15-17-48)33-9-7-27(20-30(33)37(38,39)40)44-35-28-19-24(6-8-32(28)43-22-29(35)36(41)50)26-18-25-4-2-3-5-31(25)42-21-26/h2-9,18-22H,10-17,23H2,1H3,(H2,41,50)(H,43,44)
• InChIKey: CEAFRZNOGGSIDV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 110.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?

The IUPAC name of 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide (CID 127035909) is 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide.

What is the SMILES notation for 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?

The canonical SMILES for 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide is CN1CCN(CC(=O)N2CCN(c3ccc(Nc4c(C(N)=O)cnc5ccc(-c6cnc7ccccc7c6)cc45)cc3C(F)(F)F)CC2)CC1.

What is the InChIKey of 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?

The InChIKey is CEAFRZNOGGSIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N8O2/c1-45-10-12-46(13-11-45)23-34(49)48-16-14-47(15-17-48)33-9-7-27(20-30(33)37(38,39)40)44-35-28-19-24(6-8-32(28)43-22-29(35)36(41)50)26-18-25-4-2-3-5-31(25)42-21-26/h2-9,18-22H,10-17,23H2,1H3,(H2,41,50)(H,43,44).

What are the key properties of 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?

4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide has a molecular weight of 682.75 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide is sourced from PubChem (CID 127035909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).