[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)

C34H40F7N4O5+ — CID 11513235

About [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)

[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11513235) has the molecular formula C34H40F7N4O5+ and a molecular weight of 717.70 g/mol. Its IUPAC name is [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11513235
• Molecular Formula: C34H40F7N4O5+
• Molecular Weight: 717.70 g/mol
• Exact Mass: 717.29
• IUPAC Name: [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+](C)(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H37FN4O.2C2HF3O2/c1-22-19-34(14-13-32-22)20-24-7-5-9-26(15-24)28-17-23(11-12-29(28)31)18-33-30(36)27-10-6-8-25(16-27)21-35(2,3)4;2*3-2(4,5)1(6)7/h5-12,15-17,22,32H,13-14,18-21H2,1-4H3;2*(H,6,7)/p+1/t22-;;/m0../s1
• InChIKey: CHECBPIJQPKOFL-IKXQUJFKSA-O
• XLogP: 5.69
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) (CID 11513235) is [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is CHECBPIJQPKOFL-IKXQUJFKSA-O. The full InChI is InChI=1S/C30H37FN4O.2C2HF3O2/c1-22-19-34(14-13-32-22)20-24-7-5-9-26(15-24)28-17-23(11-12-29(28)31)18-33-30(36)27-10-6-8-25(16-27)21-35(2,3)4;2*3-2(4,5)1(6)7/h5-12,15-17,22,32H,13-14,18-21H2,1-4H3;2*(H,6,7)/p+1/t22-;;/m0../s1.

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

[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.70 g/mol, XLogP of 5.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11513235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).