N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid

C34H33F6N5O6 — CID 46902908

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 46902908) has the molecular formula C34H33F6N5O6 and a molecular weight of 721.66 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902908
• Molecular Formula: C34H33F6N5O6
• Molecular Weight: 721.66 g/mol
• Exact Mass: 721.23
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H32F3N5O4.C2HF3O2/c1-3-39-10-12-40(13-11-39)19-20-8-9-22(17-27(20)32(33,34)35)37-30(42)21-14-23(16-24(15-21)44-2)38-31(43)29(41)26-18-36-28-7-5-4-6-25(26)28;3-2(4,5)1(6)7/h4-9,14-18,36H,3,10-13,19H2,1-2H3,(H,37,42)(H,38,43);(H,6,7)
• InChIKey: LHHNLZWHHASTAJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 144.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid (CID 46902908) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is LHHNLZWHHASTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4.C2HF3O2/c1-3-39-10-12-40(13-11-39)19-20-8-9-22(17-27(20)32(33,34)35)37-30(42)21-14-23(16-24(15-21)44-2)38-31(43)29(41)26-18-36-28-7-5-4-6-25(26)28;3-2(4,5)1(6)7/h4-9,14-18,36H,3,10-13,19H2,1-2H3,(H,37,42)(H,38,43);(H,6,7).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 721.66 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).