[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid

C20H25Cl2F3N2O3 — CID 87858193

IUPAC[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C20H25Cl2F3N2O3/c1-6-9-19(11-27(5)16(28)20(23,24)25,12-7-8-13(21)14(22)10-12)15(18(2,3)4)26-17(29)30/h6-8,10,15,26H,1,9,11H2,2-5H3,(H,29,30)
InChIKeyDDLNHLURPQUCQC-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.51
Rot. Bonds7

About [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid

[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid (PubChem CID 87858193) has the molecular formula C20H25Cl2F3N2O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid
PubChem CID87858193
Molecular FormulaC20H25Cl2F3N2O3
Molecular Weight469.33 g/mol
Exact Mass468.12
IUPAC Name[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C20H25Cl2F3N2O3/c1-6-9-19(11-27(5)16(28)20(23,24)25,12-7-8-13(21)14(22)10-12)15(18(2,3)4)26-17(29)30/h6-8,10,15,26H,1,9,11H2,2-5H3,(H,29,30)
InChIKeyDDLNHLURPQUCQC-UHFFFAOYSA-N
XLogP5.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526997
N-[1-[3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 17777043
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid
CID 23117531
[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
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 46243975
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
CID 46244049
2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide
CID 46244219
N-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 46244924
N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 57741626
N-[2-(S)-(3,4-Dichlorophenyl)-2-(methylamino)-4-pentenyl]-3,3,3-trifluoro-N-methylpropanamide
CID 58696249

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
The IUPAC name of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid (CID 87858193) is [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
The canonical SMILES for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid is C=CCC(CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C.
What is the InChIKey of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
The InChIKey is DDLNHLURPQUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O3/c1-6-9-19(11-27(5)16(28)20(23,24)25,12-7-8-13(21)14(22)10-12)15(18(2,3)4)26-17(29)30/h6-8,10,15,26H,1,9,11H2,2-5H3,(H,29,30).
What are the key properties of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid has a molecular weight of 469.33 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid is sourced from PubChem (CID 87858193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).