N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H32F7N3O6 — CID 11342984

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11342984) has the molecular formula C33H32F7N3O6 and a molecular weight of 699.62 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11342984
• Molecular Formula: C33H32F7N3O6
• Molecular Weight: 699.62 g/mol
• Exact Mass: 699.22
• IUPAC Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4ccc5c(c4)C(=O)CC5)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30FN3O2.2C2HF3O2/c1-19-17-33(12-11-31-19)18-21-3-2-4-23(13-21)25-14-20(5-9-27(25)30)16-32-29(35)24-7-6-22-8-10-28(34)26(22)15-24;2*3-2(4,5)1(6)7/h2-7,9,13-15,19,31H,8,10-12,16-18H2,1H3,(H,32,35);2*(H,6,7)/t19-;;/m0../s1
• InChIKey: RNXQXNUTBWXAJD-TXEPZDRESA-N
• XLogP: 5.61
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 11342984) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4ccc5c(c4)C(=O)CC5)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.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-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RNXQXNUTBWXAJD-TXEPZDRESA-N. The full InChI is InChI=1S/C29H30FN3O2.2C2HF3O2/c1-19-17-33(12-11-31-19)18-21-3-2-4-23(13-21)25-14-20(5-9-27(25)30)16-32-29(35)24-7-6-22-8-10-28(34)26(22)15-24;2*3-2(4,5)1(6)7/h2-7,9,13-15,19,31H,8,10-12,16-18H2,1H3,(H,32,35);2*(H,6,7)/t19-;;/m0../s1.

What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.62 g/mol, XLogP of 5.61, 6 rotatable bonds, 4 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-oxo-1,2-dihydroindene-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11342984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).