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

C20H25Cl2F3N2O3 — CID 58696304

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696304) has the molecular formula C20H25Cl2F3N2O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 58696304
• Molecular Formula: C20H25Cl2F3N2O3
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.12
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• SMILES: C=CC[C@@](CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25Cl2F3N2O3/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4/h7-9,11H,1,10,12H2,2-6H3/t19-/m1/s1
• InChIKey: HWABHBGIXQQHKW-LJQANCHMSA-N
• XLogP: 5.65
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate (CID 58696304) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

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

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

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

The InChIKey is HWABHBGIXQQHKW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O3/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4/h7-9,11H,1,10,12H2,2-6H3/t19-/m1/s1.

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 469.33 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).