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

C32H32F3N5O4 — CID 16745813

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide (PubChem CID 16745813) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 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.

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
• PubChem CID: 16745813
• Molecular Formula: C32H32F3N5O4
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H32F3N5O4/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/h4-9,14-18,36H,3,10-13,19H2,1-2H3,(H,37,42)(H,38,43)
• InChIKey: OOZMZKSKADJYMS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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?

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 (CID 16745813) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide.

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?

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 is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.

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?

The InChIKey is OOZMZKSKADJYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4/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/h4-9,14-18,36H,3,10-13,19H2,1-2H3,(H,37,42)(H,38,43).

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?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide has a molecular weight of 607.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 16745813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).