3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide

C39H47FIN5O — CID 45266391

IUPAC3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1.[I-]
InChIInChI=1S/C39H46FN5O.HI/c1-30-26-44(17-16-41-30)28-33-10-6-12-35(22-33)37-24-32(14-15-38(37)40)25-42-39(46)36-13-7-11-34(23-36)27-43-18-20-45(2,21-19-43)29-31-8-4-3-5-9-31;/h3-15,22-24,30,41H,16-21,25-29H2,1-2H3;1H/t30-;/m0./s1
InChIKeyHCWDCKCUMMSAAH-CZCBIWLKSA-N
MW747.74 g/mol
LogP2.68
Rot. Bonds10

About 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide

3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide (PubChem CID 45266391) has the molecular formula C39H47FIN5O and a molecular weight of 747.74 g/mol. Its IUPAC name is 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide.

Molecular Properties

Compound Name3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide
PubChem CID45266391
Molecular FormulaC39H47FIN5O
Molecular Weight747.74 g/mol
Exact Mass747.28
IUPAC Name3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1.[I-]
InChIInChI=1S/C39H46FN5O.HI/c1-30-26-44(17-16-41-30)28-33-10-6-12-35(22-33)37-24-32(14-15-38(37)40)25-42-39(46)36-13-7-11-34(23-36)27-43-18-20-45(2,21-19-43)29-31-8-4-3-5-9-31;/h3-15,22-24,30,41H,16-21,25-29H2,1-2H3;1H/t30-;/m0./s1
InChIKeyHCWDCKCUMMSAAH-CZCBIWLKSA-N
XLogP2.68
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.74
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?
The IUPAC name of 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide (CID 45266391) is 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide.
What is the SMILES notation for 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?
The canonical SMILES for 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1.[I-].
What is the InChIKey of 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?
The InChIKey is HCWDCKCUMMSAAH-CZCBIWLKSA-N. The full InChI is InChI=1S/C39H46FN5O.HI/c1-30-26-44(17-16-41-30)28-33-10-6-12-35(22-33)37-24-32(14-15-38(37)40)25-42-39(46)36-13-7-11-34(23-36)27-43-18-20-45(2,21-19-43)29-31-8-4-3-5-9-31;/h3-15,22-24,30,41H,16-21,25-29H2,1-2H3;1H/t30-;/m0./s1.
What are the key properties of 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?
3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide has a molecular weight of 747.74 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide is sourced from PubChem (CID 45266391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).