tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid

C42H60Cl4F6N4O7S2 — CID 159885267

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid (PubChem CID 159885267) has the molecular formula C42H60Cl4F6N4O7S2 and a molecular weight of 1052.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid
• PubChem CID: 159885267
• Molecular Formula: C42H60Cl4F6N4O7S2
• Molecular Weight: 1052.90 g/mol
• Exact Mass: 1050.26
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid
• SMILES: C=CC[C@@](CN(C)C(=O)CC(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)OC(C)(C)C.O=C(O)CC(F)(F)F.S.S
• InChI: InChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H3F3O2.2H2S/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;4-3(5,6)1-2(7)8;;/h7-9,11H,1,10,12-13H2,2-6H3;7-9,11,21H,1,10,12H2,2-6H3;1H2,(H,7,8);2*1H2/t20-;18-;;;/m11.../s1
• InChIKey: NUBARUJXSOWUMT-OVVFDJLVSA-N
• XLogP: 12.14
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.90
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid?

The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid (CID 159885267) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid.

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

The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid is C=CC[C@@](CN(C)C(=O)CC(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)OC(C)(C)C.O=C(O)CC(F)(F)F.S.S.

What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid?

The InChIKey is NUBARUJXSOWUMT-OVVFDJLVSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H3F3O2.2H2S/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;4-3(5,6)1-2(7)8;;/h7-9,11H,1,10,12-13H2,2-6H3;7-9,11,21H,1,10,12H2,2-6H3;1H2,(H,7,8);2*1H2/t20-;18-;;;/m11.../s1.

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid has a molecular weight of 1052.90 g/mol, XLogP of 12.14, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;sulfane;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 159885267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).