3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C40H48F7N5O5 — CID 87640257

About 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 87640257) has the molecular formula C40H48F7N5O5 and a molecular weight of 811.84 g/mol. Its IUPAC name is 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 87640257
• Molecular Formula: C40H48F7N5O5
• Molecular Weight: 811.84 g/mol
• Exact Mass: 811.35
• IUPAC Name: 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+]6(CCCCC6)CC5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C36H46FN5O.2C2HF3O2/c1-28-25-41(14-13-38-28)27-30-7-5-9-32(21-30)34-23-29(11-12-35(34)37)24-39-36(43)33-10-6-8-31(22-33)26-40-15-19-42(20-16-40)17-3-2-4-18-42;2*3-2(4,5)1(6)7/h5-12,21-23,28,38H,2-4,13-20,24-27H2,1H3;2*(H,6,7)/t28-;;/m0../s1
• InChIKey: GGHWRUHMCNABSN-ZXVJYWQYSA-N
• XLogP: 4.96
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.84
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 87640257) is 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+]6(CCCCC6)CC5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is GGHWRUHMCNABSN-ZXVJYWQYSA-N. The full InChI is InChI=1S/C36H46FN5O.2C2HF3O2/c1-28-25-41(14-13-38-28)27-30-7-5-9-32(21-30)34-23-29(11-12-35(34)37)24-39-36(43)33-10-6-8-31(22-33)26-40-15-19-42(20-16-40)17-3-2-4-18-42;2*3-2(4,5)1(6)7/h5-12,21-23,28,38H,2-4,13-20,24-27H2,1H3;2*(H,6,7)/t28-;;/m0../s1.

What are the key properties of 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 811.84 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87640257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).