tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate

C26H39F2N5O5 — CID 123748359

About tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate

tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate (PubChem CID 123748359) has the molecular formula C26H39F2N5O5 and a molecular weight of 539.62 g/mol. Its IUPAC name is tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
• PubChem CID: 123748359
• Molecular Formula: C26H39F2N5O5
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.29
• IUPAC Name: tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
• SMILES: CC(C)c1c(F)ccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)c1F
• InChI: InChI=1S/C26H39F2N5O5/c1-16(2)19-18(27)12-11-17(20(19)28)13-33(24(36)38-26(6,7)8)21(29-22(34)37-25(3,4)5)32-14-30(9)23(35)31(10)15-32/h11-12,16H,13-15H2,1-10H3
• InChIKey: JMYJILGIPBWVII-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 94.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?

The IUPAC name of tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate (CID 123748359) is tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate is CC(C)c1c(F)ccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)c1F.

What is the InChIKey of tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?

The InChIKey is JMYJILGIPBWVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2N5O5/c1-16(2)19-18(27)12-11-17(20(19)28)13-33(24(36)38-26(6,7)8)21(29-22(34)37-25(3,4)5)32-14-30(9)23(35)31(10)15-32/h11-12,16H,13-15H2,1-10H3.

What are the key properties of tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?

tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate has a molecular weight of 539.62 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2,4-difluoro-3-propan-2-ylphenyl)methyl]-N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate is sourced from PubChem (CID 123748359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).