tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H26ClF2N3O5 — CID 122619352

About tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122619352) has the molecular formula C23H26ClF2N3O5 and a molecular weight of 497.93 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 122619352
• Molecular Formula: C23H26ClF2N3O5
• Molecular Weight: 497.93 g/mol
• Exact Mass: 497.15
• IUPAC Name: tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cc1F
• InChI: InChI=1S/C23H26ClF2N3O5/c1-22(2,3)33-20(31)29(21(32)34-23(4,5)6)18-11-17(15(25)10-16(18)26)28-19(30)13-9-12(27)7-8-14(13)24/h7-11H,27H2,1-6H3,(H,28,30)
• InChIKey: SIDHYVMCGAORSK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.93
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122619352) is tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cc1F.

What is the InChIKey of tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is SIDHYVMCGAORSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3O5/c1-22(2,3)33-20(31)29(21(32)34-23(4,5)6)18-11-17(15(25)10-16(18)26)28-19(30)13-9-12(27)7-8-14(13)24/h7-11H,27H2,1-6H3,(H,28,30).

What are the key properties of tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 497.93 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122619352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).