4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C32H35F3N6O2 — CID 59833838

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833838) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59833838
• Molecular Formula: C32H35F3N6O2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-c4cc5cnc(NC)cc5n(C)c4=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H35F3N6O2/c1-5-40-10-12-41(13-11-40)19-22-8-7-21(15-27(22)32(33,34)35)30(42)38-24-9-6-20(2)25(16-24)26-14-23-18-37-29(36-3)17-28(23)39(4)31(26)43/h6-9,14-18H,5,10-13,19H2,1-4H3,(H,36,37)(H,38,42)
• InChIKey: RCJUELNIHBGIAP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59833838) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-c4cc5cnc(NC)cc5n(C)c4=O)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RCJUELNIHBGIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-5-40-10-12-41(13-11-40)19-22-8-7-21(15-27(22)32(33,34)35)30(42)38-24-9-6-20(2)25(16-24)26-14-23-18-37-29(36-3)17-28(23)39(4)31(26)43/h6-9,14-18H,5,10-13,19H2,1-4H3,(H,36,37)(H,38,42).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 592.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).