N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)

C41H48F10N5O7+ — CID 11513515

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11513515) has the molecular formula C41H48F10N5O7+ and a molecular weight of 912.84 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 11513515
• Molecular Formula: C41H48F10N5O7+
• Molecular Weight: 912.84 g/mol
• Exact Mass: 912.34
• IUPAC Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: C=CC[N+]1(C)CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H44FN5O.3C2HF3O2/c1-4-17-41(3)18-15-39(16-19-41)25-30-8-6-10-32(21-30)35(42)38-23-28-11-12-34(36)33(22-28)31-9-5-7-29(20-31)26-40-14-13-37-27(2)24-40;3*3-2(4,5)1(6)7/h4-12,20-22,27,37H,1,13-19,23-26H2,2-3H3;3*(H,6,7)/p+1/t27-;;;/m0.../s1
• InChIKey: KYXQFXMRLQJEKM-NWFGNCPBSA-O
• XLogP: 6.56
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.84
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) (CID 11513515) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) is C=CC[N+]1(C)CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is KYXQFXMRLQJEKM-NWFGNCPBSA-O. The full InChI is InChI=1S/C35H44FN5O.3C2HF3O2/c1-4-17-41(3)18-15-39(16-19-41)25-30-8-6-10-32(21-30)35(42)38-23-28-11-12-34(36)33(22-28)31-9-5-7-29(20-31)26-40-14-13-37-27(2)24-40;3*3-2(4,5)1(6)7/h4-12,20-22,27,37H,1,13-19,23-26H2,2-3H3;3*(H,6,7)/p+1/t27-;;;/m0.../s1.

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 912.84 g/mol, XLogP of 6.56, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11513515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).