tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid

C21H27Cl2F3N2O3 — CID 69495983

IUPACtert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-28(18(30)31)19(2,3)4,14-7-8-15(22)16(23)10-14)12-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31)
InChIKeyTYWSBRUBPOURTR-UHFFFAOYSA-N
MW483.36 g/mol
LogP6.00
Rot. Bonds8

About tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid

tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid (PubChem CID 69495983) has the molecular formula C21H27Cl2F3N2O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
PubChem CID69495983
Molecular FormulaC21H27Cl2F3N2O3
Molecular Weight483.36 g/mol
Exact Mass482.14
IUPAC Nametert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-28(18(30)31)19(2,3)4,14-7-8-15(22)16(23)10-14)12-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31)
InChIKeyTYWSBRUBPOURTR-UHFFFAOYSA-N
XLogP6.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid (CID 69495983) is tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid is C=CCC(CN(C)C(=O)CC(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?
The InChIKey is TYWSBRUBPOURTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-28(18(30)31)19(2,3)4,14-7-8-15(22)16(23)10-14)12-27(5)17(29)11-21(24,25)26/h6-8,10H,1,9,11-13H2,2-5H3,(H,30,31).
What are the key properties of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid?
tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid has a molecular weight of 483.36 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid is sourced from PubChem (CID 69495983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).