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

C20H25Cl2F3N2O3 — CID 87858194

IUPACtert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2F3N2O3/c1-6-9-19(11-26(5)16(28)20(23,24)25,12-27(17(29)30)18(2,3)4)13-7-8-14(21)15(22)10-13/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30)
InChIKeyLEKRNKDXCKMHJJ-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.61
Rot. Bonds7

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

tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid (PubChem CID 87858194) has the molecular formula C20H25Cl2F3N2O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
PubChem CID87858194
Molecular FormulaC20H25Cl2F3N2O3
Molecular Weight469.33 g/mol
Exact Mass468.12
IUPAC Nametert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)F)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2F3N2O3/c1-6-9-19(11-26(5)16(28)20(23,24)25,12-27(17(29)30)18(2,3)4)13-7-8-14(21)15(22)10-13/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30)
InChIKeyLEKRNKDXCKMHJJ-UHFFFAOYSA-N
XLogP5.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 17777043
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
CID 23117568
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 23117630
N-[(3R*,4R*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 57741667
tert-butyl[1-(3,3,3-trifluoro-N-methylpropanamido)-2-(S)-(3,4-dichlorophenyl)(4-penten-2-yl)]methylcarbamate
CID 58696252
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(3,3,3-trifluoro-propionyl)-amino]-methyl}-3-butenyl)-methyl-carbamate
CID 58696281
Tert-butyl[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3-butenyl]methylcarbamate
CID 58696288
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(2,2,2-trifluoroacetyl)-amino]-methyl}-3-butenyl)-methyl-carbamate
CID 58696294
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 58696304
[4-[[(3-Chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495924
Tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 69495926
[4-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495928

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid (CID 87858194) is tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid is C=CCC(CN(C)C(=O)C(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-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
The InChIKey is LEKRNKDXCKMHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O3/c1-6-9-19(11-26(5)16(28)20(23,24)25,12-27(17(29)30)18(2,3)4)13-7-8-14(21)15(22)10-13/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30).
What are the key properties of tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid has a molecular weight of 469.33 g/mol, XLogP of 5.61, 7 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-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid is sourced from PubChem (CID 87858194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).