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

C25H25F4N5O2 — CID 152783751

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

4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 152783751) has the molecular formula C25H25F4N5O2 and a molecular weight of 503.50 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 152783751
• Molecular Formula: C25H25F4N5O2
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(OC(F)(F)F)cc3F)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C25H25F4N5O2/c1-14-13-34(21-11-23(35)32(5)20-8-9-22(30-4)31-24(20)21)15(2)12-33(14)16(3)18-7-6-17(10-19(18)26)36-25(27,28)29/h6-11,14-16H,12-13H2,1-3,5H3/t14-,15+,16?/m1/s1
• InChIKey: RSHZEJPRWKBFBG-YSPPHNQVSA-N
• XLogP: 5.18
• TPSA: 54.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.18
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 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 152783751) is 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

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

The canonical SMILES for 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(OC(F)(F)F)cc3F)C[C@@H]1C)cc(=O)n2C.

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

The InChIKey is RSHZEJPRWKBFBG-YSPPHNQVSA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-14-13-34(21-11-23(35)32(5)20-8-9-22(30-4)31-24(20)21)15(2)12-33(14)16(3)18-7-6-17(10-19(18)26)36-25(27,28)29/h6-11,14-16H,12-13H2,1-3,5H3/t14-,15+,16?/m1/s1.

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

4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 503.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 152783751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).