cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

C25H24F3N3O3 — CID 70905805

About cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70905805) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
• PubChem CID: 70905805
• Molecular Formula: C25H24F3N3O3
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.18
• IUPAC Name: cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
• SMILES: O=C(Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCC1CCCCC1
• InChI: InChI=1S/C25H24F3N3O3/c26-20-13-19(14-21(27)24(20)28)31-10-9-23(32)22(30-31)12-17-7-4-8-18(11-17)29-25(33)34-15-16-5-2-1-3-6-16/h4,7-11,13-14,16H,1-3,5-6,12,15H2,(H,29,33)
• InChIKey: SVBSCUJLEMXWAS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?

The IUPAC name of cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (CID 70905805) is cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.

What is the SMILES notation for cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?

The canonical SMILES for cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCC1CCCCC1.

What is the InChIKey of cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?

The InChIKey is SVBSCUJLEMXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c26-20-13-19(14-21(27)24(20)28)31-10-9-23(32)22(30-31)12-17-7-4-8-18(11-17)29-25(33)34-15-16-5-2-1-3-6-16/h4,7-11,13-14,16H,1-3,5-6,12,15H2,(H,29,33).

What are the key properties of cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?

cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 471.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70905805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).