tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

C19H23Cl2F3N2O4 — CID 58696334

About tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 58696334) has the molecular formula C19H23Cl2F3N2O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 58696334
• Molecular Formula: C19H23Cl2F3N2O4
• Molecular Weight: 471.30 g/mol
• Exact Mass: 470.10
• IUPAC Name: tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C19H23Cl2F3N2O4/c1-17(2,3)30-16(29)26(5)18(8-9-27,11-25(4)15(28)19(22,23)24)12-6-7-13(20)14(21)10-12/h6-7,9-10H,8,11H2,1-5H3
• InChIKey: HSUMUQYNCVZIOO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.30
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (CID 58696334) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is CN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is HSUMUQYNCVZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2F3N2O4/c1-17(2,3)30-16(29)26(5)18(8-9-27,11-25(4)15(28)19(22,23)24)12-6-7-13(20)14(21)10-12/h6-7,9-10H,8,11H2,1-5H3.

What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?

tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 471.30 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).