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

C38H45Cl4F9N4O6 — CID 158013490

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 158013490) has the molecular formula C38H45Cl4F9N4O6 and a molecular weight of 966.59 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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• PubChem CID: 158013490
• Molecular Formula: C38H45Cl4F9N4O6
• Molecular Weight: 966.59 g/mol
• Exact Mass: 964.19
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• 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.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C.O=C(OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H25Cl2F3N2O3.C14H20Cl2N2.C4F6O3/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;1-5-8-14(10-17-2,18(3)4)11-6-7-12(15)13(16)9-11;5-3(6,7)1(11)13-2(12)4(8,9)10/h7-9,11H,1,10,12H2,2-6H3;5-7,9,17H,1,8,10H2,2-4H3;/t19-;14-;/m11./s1
• InChIKey: FFEJIYQXBOIVNH-HHRJRVDRSA-N
• XLogP: 10.38
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.59
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 158013490) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate 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.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C.O=C(OC(=O)C(F)(F)F)C(F)(F)F.

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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The InChIKey is FFEJIYQXBOIVNH-HHRJRVDRSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O3.C14H20Cl2N2.C4F6O3/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;1-5-8-14(10-17-2,18(3)4)11-6-7-12(15)13(16)9-11;5-3(6,7)1(11)13-2(12)4(8,9)10/h7-9,11H,1,10,12H2,2-6H3;5-7,9,17H,1,8,10H2,2-4H3;/t19-;14-;/m11./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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 966.59 g/mol, XLogP of 10.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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;(2S)-2-(3,4-dichlorophenyl)-1-N,2-N,2-N-trimethylpent-4-ene-1,2-diamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 158013490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).