tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H25Cl2F2N3O5 — CID 134418116

About tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 134418116) has the molecular formula C23H25Cl2F2N3O5 and a molecular weight of 532.37 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 134418116
• Molecular Formula: C23H25Cl2F2N3O5
• Molecular Weight: 532.37 g/mol
• Exact Mass: 531.11
• IUPAC Name: tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)ccc(NC(=O)c2c(Cl)ccc(N)c2Cl)c1F
• InChI: InChI=1S/C23H25Cl2F2N3O5/c1-22(2,3)34-20(32)30(21(33)35-23(4,5)6)18-12(26)8-10-14(17(18)27)29-19(31)15-11(24)7-9-13(28)16(15)25/h7-10H,28H2,1-6H3,(H,29,31)
• InChIKey: WVAOAIXVNGCTFP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.37
LogP ≤ 5	6.78
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-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 134418116) is tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)ccc(NC(=O)c2c(Cl)ccc(N)c2Cl)c1F.

What is the InChIKey of tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is WVAOAIXVNGCTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F2N3O5/c1-22(2,3)34-20(32)30(21(33)35-23(4,5)6)18-12(26)8-10-14(17(18)27)29-19(31)15-11(24)7-9-13(28)16(15)25/h7-10H,28H2,1-6H3,(H,29,31).

What are the key properties of tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 532.37 g/mol, XLogP of 6.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(3-amino-2,6-dichlorobenzoyl)amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 134418116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).