N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate

C34H41F4N5O3 — CID 140537265

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate (PubChem CID 140537265) has the molecular formula C34H41F4N5O3 and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate
• PubChem CID: 140537265
• Molecular Formula: C34H41F4N5O3
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.31
• IUPAC Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H40FN5O.C2HF3O2/c1-24-21-37(14-11-35-24)22-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-36-32(39)29-8-4-6-27(18-29)23-38(2)15-12-34-13-16-38;3-2(4,5)1(6)7/h3-10,17-19,24,34-35H,11-16,20-23H2,1-2H3;(H,6,7)/t24-;/m0./s1
• InChIKey: DFBMJLOSHGZDIB-JIDHJSLPSA-N
• XLogP: 3.06
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate (CID 140537265) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate?

The InChIKey is DFBMJLOSHGZDIB-JIDHJSLPSA-N. The full InChI is InChI=1S/C32H40FN5O.C2HF3O2/c1-24-21-37(14-11-35-24)22-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-36-32(39)29-8-4-6-27(18-29)23-38(2)15-12-34-13-16-38;3-2(4,5)1(6)7/h3-10,17-19,24,34-35H,11-16,20-23H2,1-2H3;(H,6,7)/t24-;/m0./s1.

What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate?

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate has a molecular weight of 643.73 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 140537265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).