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

C39H52F4IN5O3 — CID 68970245

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

2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide (PubChem CID 68970245) has the molecular formula C39H52F4IN5O3 and a molecular weight of 841.77 g/mol. Its IUPAC name is 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide.

Molecular Properties

• Compound Name: 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide
• PubChem CID: 68970245
• Molecular Formula: C39H52F4IN5O3
• Molecular Weight: 841.77 g/mol
• Exact Mass: 841.31
• IUPAC Name: 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC(CC[N+](C)(C)C)CC5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.[I-]
• InChI: InChI=1S/C37H50FN5O.C2HF3O2.HI/c1-28-25-42(19-16-39-28)27-31-7-5-9-33(21-31)35-23-30(11-12-36(35)38)24-40-37(44)34-10-6-8-32(22-34)26-41-17-13-29(14-18-41)15-20-43(2,3)4;3-2(4,5)1(6)7;/h5-12,21-23,28-29,39H,13-20,24-27H2,1-4H3;(H,6,7);1H/t28-;;/m0../s1
• InChIKey: JNEPVJQBSFLZKM-ZXVJYWQYSA-N
• XLogP: 3.16
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	841.77
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide (CID 68970245) is 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide.

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

The canonical SMILES for 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC(CC[N+](C)(C)C)CC5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.[I-].

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

The InChIKey is JNEPVJQBSFLZKM-ZXVJYWQYSA-N. The full InChI is InChI=1S/C37H50FN5O.C2HF3O2.HI/c1-28-25-42(19-16-39-28)27-31-7-5-9-33(21-31)35-23-30(11-12-36(35)38)24-40-37(44)34-10-6-8-32(22-34)26-41-17-13-29(14-18-41)15-20-43(2,3)4;3-2(4,5)1(6)7;/h5-12,21-23,28-29,39H,13-20,24-27H2,1-4H3;(H,6,7);1H/t28-;;/m0../s1.

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

2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide has a molecular weight of 841.77 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide is sourced from PubChem (CID 68970245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).