3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one

C33H35F3N4O2 — CID 159978957

About 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one

3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one (PubChem CID 159978957) has the molecular formula C33H35F3N4O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one
• PubChem CID: 159978957
• Molecular Formula: C33H35F3N4O2
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.27
• IUPAC Name: 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one
• SMILES: CCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(-c4cc5cnc(C)cc5n(C)c4=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H35F3N4O2/c1-5-39-10-12-40(13-11-39)20-25-9-8-24(18-29(25)33(34,35)36)31(41)16-23-7-6-21(2)27(15-23)28-17-26-19-37-22(3)14-30(26)38(4)32(28)42/h6-9,14-15,17-19H,5,10-13,16,20H2,1-4H3
• InChIKey: OFNBEYUAUXFGEG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one?

The IUPAC name of 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one (CID 159978957) is 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one.

What is the SMILES notation for 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one?

The canonical SMILES for 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one is CCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(-c4cc5cnc(C)cc5n(C)c4=O)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one?

The InChIKey is OFNBEYUAUXFGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O2/c1-5-39-10-12-40(13-11-39)20-25-9-8-24(18-29(25)33(34,35)36)31(41)16-23-7-6-21(2)27(15-23)28-17-26-19-37-22(3)14-30(26)38(4)32(28)42/h6-9,14-15,17-19H,5,10-13,16,20H2,1-4H3.

What are the key properties of 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one?

3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one has a molecular weight of 576.66 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 159978957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).