6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one

C26H28F3N5O2 — CID 153472330

About 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one

6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472330) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153472330
• Molecular Formula: C26H28F3N5O2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.22
• IUPAC Name: 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(OC)c(C(F)(F)F)c3)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C26H28F3N5O2/c1-15-14-34(21-12-24(35)32(5)20-8-10-23(30-4)31-25(20)21)16(2)13-33(15)17(3)18-7-9-22(36-6)19(11-18)26(27,28)29/h7-12,15-17H,13-14H2,1-3,5-6H3/t15-,16+,17?/m1/s1
• InChIKey: HMLDZKLQUNNHPI-GARXDOFDSA-N
• XLogP: 5.17
• TPSA: 54.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one (CID 153472330) is 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(OC)c(C(F)(F)F)c3)C[C@@H]1C)cc(=O)n2C.

What is the InChIKey of 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is HMLDZKLQUNNHPI-GARXDOFDSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-15-14-34(21-12-24(35)32(5)20-8-10-23(30-4)31-25(20)21)16(2)13-33(15)17(3)18-7-9-22(36-6)19(11-18)26(27,28)29/h7-12,15-17H,13-14H2,1-3,5-6H3/t15-,16+,17?/m1/s1.

What are the key properties of 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one?

6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 499.54 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).