4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide

C30H28F3N5O3 — CID 46839312

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide (PubChem CID 46839312) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide
• PubChem CID: 46839312
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C30H28F3N5O3/c1-19-3-5-22(14-21(19)6-4-20-13-26-28(34-16-20)36-27(39)18-41-26)29(40)35-24-8-7-23(25(15-24)30(31,32)33)17-38-11-9-37(2)10-12-38/h3,5,7-8,13-16H,9-12,17-18H2,1-2H3,(H,35,40)(H,34,36,39)
• InChIKey: VNRLTVDUBHPNCI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide (CID 46839312) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?

The InChIKey is VNRLTVDUBHPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-19-3-5-22(14-21(19)6-4-20-13-26-28(34-16-20)36-27(39)18-41-26)29(40)35-24-8-7-23(25(15-24)30(31,32)33)17-38-11-9-37(2)10-12-38/h3,5,7-8,13-16H,9-12,17-18H2,1-2H3,(H,35,40)(H,34,36,39).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide has a molecular weight of 563.58 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide is sourced from PubChem (CID 46839312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).