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

C37H51FIN5O — CID 140537278

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

2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium iodide (PubChem CID 140537278) has the molecular formula C37H51FIN5O and a molecular weight of 727.75 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 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 iodide
• PubChem CID: 140537278
• Molecular Formula: C37H51FIN5O
• Molecular Weight: 727.75 g/mol
• Exact Mass: 727.31
• 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 iodide
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC(CC[N+](C)(C)C)CC5)c4)ccc3F)c2)CCN1.[I-]
• InChI: InChI=1S/C37H50FN5O.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;/h5-12,21-23,28-29,39H,13-20,24-27H2,1-4H3;1H/t28-;/m0./s1
• InChIKey: DVFKPRWGINITKL-JCOPYZAKSA-N
• XLogP: 2.53
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.75
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 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 iodide (CID 140537278) is 2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium 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 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 iodide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC(CC[N+](C)(C)C)CC5)c4)ccc3F)c2)CCN1.[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 iodide?

The InChIKey is DVFKPRWGINITKL-JCOPYZAKSA-N. The full InChI is InChI=1S/C37H50FN5O.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;/h5-12,21-23,28-29,39H,13-20,24-27H2,1-4H3;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 iodide?

2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium iodide has a molecular weight of 727.75 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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 iodide is sourced from PubChem (CID 140537278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).