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

C21H27Cl2F3N2O3 — CID 69495982

IUPAC[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-7-8-14(22)15(23)10-13,17(19(2,3)4)27-18(30)31)12-28(5)16(29)11-21(24,25)26/h6-8,10,17,27H,1,9,11-12H2,2-5H3,(H,30,31)
InChIKeyGJBZKGTYIIITPN-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.90
Rot. Bonds8

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

[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid (PubChem CID 69495982) has the molecular formula C21H27Cl2F3N2O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid
PubChem CID69495982
Molecular FormulaC21H27Cl2F3N2O3
Molecular Weight483.36 g/mol
Exact Mass482.14
IUPAC Name[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-7-8-14(22)15(23)10-13,17(19(2,3)4)27-18(30)31)12-28(5)16(29)11-21(24,25)26/h6-8,10,17,27H,1,9,11-12H2,2-5H3,(H,30,31)
InChIKeyGJBZKGTYIIITPN-UHFFFAOYSA-N
XLogP5.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.90
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(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
The IUPAC name of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid (CID 69495982) is [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
The canonical SMILES for [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid is C=CCC(CN(C)C(=O)CC(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(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
The InChIKey is GJBZKGTYIIITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3/c1-6-9-20(13-7-8-14(22)15(23)10-13,17(19(2,3)4)27-18(30)31)12-28(5)16(29)11-21(24,25)26/h6-8,10,17,27H,1,9,11-12H2,2-5H3,(H,30,31).
What are the key properties of [4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid?
[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid has a molecular weight of 483.36 g/mol, XLogP of 5.90, 8 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(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid is sourced from PubChem (CID 69495982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).