N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid

C33H33F6N5O4 — CID 46902915

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902915) has the molecular formula C33H33F6N5O4 and a molecular weight of 677.65 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902915
• Molecular Formula: C33H33F6N5O4
• Molecular Weight: 677.65 g/mol
• Exact Mass: 677.24
• IUPAC Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32F3N5O2.C2HF3O2/c1-3-38-13-15-39(16-14-38)19-22-9-10-23(18-26(22)31(32,33)34)36-29(40)21-8-7-20(2)28(17-21)37-30(41)25-5-4-6-27-24(25)11-12-35-27;3-2(4,5)1(6)7/h4-12,17-18,35H,3,13-16,19H2,1-2H3,(H,36,40)(H,37,41);(H,6,7)
• InChIKey: XVCDGSJMYIIFKN-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 117.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 46902915) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XVCDGSJMYIIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2.C2HF3O2/c1-3-38-13-15-39(16-14-38)19-22-9-10-23(18-26(22)31(32,33)34)36-29(40)21-8-7-20(2)28(17-21)37-30(41)25-5-4-6-27-24(25)11-12-35-27;3-2(4,5)1(6)7/h4-12,17-18,35H,3,13-16,19H2,1-2H3,(H,36,40)(H,37,41);(H,6,7).

What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 677.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).