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

C26H28F3N5O — CID 153472322

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

4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472322) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153472322
• Molecular Formula: C26H28F3N5O
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.22
• IUPAC Name: 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-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(C(F)(F)F)cc3)C[C@@H]1CC)cc(=O)n2C
• InChI: InChI=1S/C26H28F3N5O/c1-6-20-15-33(17(3)18-7-9-19(10-8-18)26(27,28)29)16(2)14-34(20)22-13-24(35)32(5)21-11-12-23(30-4)31-25(21)22/h7-13,16-17,20H,6,14-15H2,1-3,5H3/t16-,17?,20+/m1/s1
• InChIKey: LEIRYQVNDAHOSZ-ZYLKAMJESA-N
• XLogP: 5.55
• TPSA: 45.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472322) is 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

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

The canonical SMILES for 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-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(C(F)(F)F)cc3)C[C@@H]1CC)cc(=O)n2C.

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

The InChIKey is LEIRYQVNDAHOSZ-ZYLKAMJESA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-6-20-15-33(17(3)18-7-9-19(10-8-18)26(27,28)29)16(2)14-34(20)22-13-24(35)32(5)21-11-12-23(30-4)31-25(21)22/h7-13,16-17,20H,6,14-15H2,1-3,5H3/t16-,17?,20+/m1/s1.

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

4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 483.54 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).