3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C32H34F7N3O6 — CID 87622184

About 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87622184) has the molecular formula C32H34F7N3O6 and a molecular weight of 689.62 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87622184
• Molecular Formula: C32H34F7N3O6
• Molecular Weight: 689.62 g/mol
• Exact Mass: 689.23
• IUPAC Name: 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32FN3O2.2C2HF3O2/c1-3-34-25-9-5-8-24(16-25)28(33)31-17-21-10-11-27(29)26(15-21)23-7-4-6-22(14-23)19-32-13-12-30-20(2)18-32;2*3-2(4,5)1(6)7/h4-11,14-16,20,30H,3,12-13,17-19H2,1-2H3,(H,31,33);2*(H,6,7)
• InChIKey: MVGXNZPKONLVCO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87622184) is 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MVGXNZPKONLVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2.2C2HF3O2/c1-3-34-25-9-5-8-24(16-25)28(33)31-17-21-10-11-27(29)26(15-21)23-7-4-6-22(14-23)19-32-13-12-30-20(2)18-32;2*3-2(4,5)1(6)7/h4-11,14-16,20,30H,3,12-13,17-19H2,1-2H3,(H,31,33);2*(H,6,7).

What are the key properties of 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 689.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87622184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).