2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one

C28H28F3N3O2 — CID 126518682

About 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one

2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one (PubChem CID 126518682) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one.

Molecular Properties

• Compound Name: 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one
• PubChem CID: 126518682
• Molecular Formula: C28H28F3N3O2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one
• SMILES: Cc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2c1C(c1ccc(C(F)(F)F)cc1)NC=C2
• InChI: InChI=1S/C28H28F3N3O2/c1-17-14-34(23-10-8-22(9-11-23)33-15-18(2)36-19(3)16-33)27(35)24-12-13-32-26(25(17)24)20-4-6-21(7-5-20)28(29,30)31/h4-14,18-19,26,32H,15-16H2,1-3H3/t18-,19+,26?
• InChIKey: QFHRAELDPZHJRP-ULZZTYQWSA-N
• XLogP: 5.44
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one?

The IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one (CID 126518682) is 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one.

What is the SMILES notation for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one?

The canonical SMILES for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one is Cc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2c1C(c1ccc(C(F)(F)F)cc1)NC=C2.

What is the InChIKey of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one?

The InChIKey is QFHRAELDPZHJRP-ULZZTYQWSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-17-14-34(23-10-8-22(9-11-23)33-15-18(2)36-19(3)16-33)27(35)24-12-13-32-26(25(17)24)20-4-6-21(7-5-20)28(29,30)31/h4-14,18-19,26,32H,15-16H2,1-3H3/t18-,19+,26?.

What are the key properties of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one?

2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one has a molecular weight of 495.55 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one is sourced from PubChem (CID 126518682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).