4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide

C25H26F3N3O3 — CID 170108741

About 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide

4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide (PubChem CID 170108741) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide.

Molecular Properties

• Compound Name: 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide
• PubChem CID: 170108741
• Molecular Formula: C25H26F3N3O3
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.19
• IUPAC Name: 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide
• SMILES: Cc1ccc([NH+]([O-])Cc2cccnc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O3/c1-16-7-12-20(14-21(16)25(26,27)28)31(33)15-18-6-5-13-29-22(18)17-8-10-19(11-9-17)30-23(32)34-24(2,3)4/h5-14,31H,15H2,1-4H3,(H,30,32)
• InChIKey: GQAICJYPXSSMBB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide?

The IUPAC name of 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide (CID 170108741) is 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide.

What is the SMILES notation for 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide?

The canonical SMILES for 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide is Cc1ccc([NH+]([O-])Cc2cccnc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.

What is the InChIKey of 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide?

The InChIKey is GQAICJYPXSSMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-16-7-12-20(14-21(16)25(26,27)28)31(33)15-18-6-5-13-29-22(18)17-8-10-19(11-9-17)30-23(32)34-24(2,3)4/h5-14,31H,15H2,1-4H3,(H,30,32).

What are the key properties of 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide?

4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide has a molecular weight of 473.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)benzeneamine oxide is sourced from PubChem (CID 170108741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).