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;2,2,2-trifluoroacetate

C37H45F4N5O3 — CID 140537267

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;2,2,2-trifluoroacetate

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;2,2,2-trifluoroacetate (PubChem CID 140537267) has the molecular formula C37H45F4N5O3 and a molecular weight of 683.79 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;2,2,2-trifluoroacetate.

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;2,2,2-trifluoroacetate
• PubChem CID: 140537267
• Molecular Formula: C37H45F4N5O3
• Molecular Weight: 683.79 g/mol
• Exact Mass: 683.35
• 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;2,2,2-trifluoroacetate
• 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
• InChI: InChI=1S/C35H44FN5O.C2HF3O2/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;3-2(4,5)1(6)7/h4-12,20-22,27,37H,1,13-19,23-26H2,2-3H3;(H,6,7)/t27-;/m0./s1
• InChIKey: VQPLEALRSVZDHW-YCBFMBTMSA-N
• XLogP: 3.96
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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;2,2,2-trifluoroacetate?

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;2,2,2-trifluoroacetate (CID 140537267) 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;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-[(4-methyl-4-prop-2-enylpiperazin-4-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-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate 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.

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;2,2,2-trifluoroacetate?

The InChIKey is VQPLEALRSVZDHW-YCBFMBTMSA-N. The full InChI is InChI=1S/C35H44FN5O.C2HF3O2/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;3-2(4,5)1(6)7/h4-12,20-22,27,37H,1,13-19,23-26H2,2-3H3;(H,6,7)/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;2,2,2-trifluoroacetate?

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;2,2,2-trifluoroacetate has a molecular weight of 683.79 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 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-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 140537267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).