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

C42H56Cl4F6N4O7 — CID 158408034

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.O=C(O)CC(F)(F)F
InChIInChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H3F3O2/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)
InChIKeyGYYDNBJUQVWWLF-UHFFFAOYSA-N
MW984.73 g/mol
LogP11.92
Rot. Bonds14

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

tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid (PubChem CID 158408034) has the molecular formula C42H56Cl4F6N4O7 and a molecular weight of 984.73 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid
PubChem CID158408034
Molecular FormulaC42H56Cl4F6N4O7
Molecular Weight984.73 g/mol
Exact Mass982.28
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.O=C(O)CC(F)(F)F
InChIInChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H3F3O2/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)
InChIKeyGYYDNBJUQVWWLF-UHFFFAOYSA-N
XLogP11.92
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.73
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid (CID 158408034) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid is C=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.O=C(O)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid?
The InChIKey is GYYDNBJUQVWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H3F3O2/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).
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid?
tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid has a molecular weight of 984.73 g/mol, XLogP of 11.92, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 158408034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).