4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C28H24F3N5O — CID 153472716

About 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472716) has the molecular formula C28H24F3N5O and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153472716
• Molecular Formula: C28H24F3N5O
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1CF)cc(=O)n2C
• InChI: InChI=1S/C28H24F3N5O/c1-32-25-12-11-23-27(33-25)24(15-26(37)34(23)2)36-14-13-35(17-22(36)16-29)28(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,15,22,28H,13-14,16-17H2,2H3
• InChIKey: NAMJQUKJMQSXKW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 45.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.01
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-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472716) is 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1CF)cc(=O)n2C.

What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is NAMJQUKJMQSXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O/c1-32-25-12-11-23-27(33-25)24(15-26(37)34(23)2)36-14-13-35(17-22(36)16-29)28(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,15,22,28H,13-14,16-17H2,2H3.

What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 503.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).