N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide

C22H24F4N2O2 — CID 142889486

IUPACN-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide
SMILESCC1=C(F)C(/C(=N/OCC2CC2)NC(=O)Cc2ccccc2)=C(C(F)(F)F)C(C)C1
InChIInChI=1S/C22H24F4N2O2/c1-13-10-14(2)20(23)18(19(13)22(24,25)26)21(28-30-12-16-8-9-16)27-17(29)11-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,27,28,29)
InChIKeyWGGDDBCFHCFWAU-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.23
Rot. Bonds6

About N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide

N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide (PubChem CID 142889486) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide
PubChem CID142889486
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC NameN-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide
SMILESCC1=C(F)C(/C(=N/OCC2CC2)NC(=O)Cc2ccccc2)=C(C(F)(F)F)C(C)C1
InChIInChI=1S/C22H24F4N2O2/c1-13-10-14(2)20(23)18(19(13)22(24,25)26)21(28-30-12-16-8-9-16)27-17(29)11-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,27,28,29)
InChIKeyWGGDDBCFHCFWAU-UHFFFAOYSA-N
XLogP5.23
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]-2-phenylacetamide
CID 135515530
2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide
CID 137100440
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide
CID 158157941
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CID 135520546
N-[(4-chlorocyclohexyl)methyl]-2-phenylacetamide
CID 114147876
N-[(4-bromocyclohexyl)methyl]-2-phenylacetamide
CID 106134234
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one
CID 135431748
N-(2-benzyl-3-methylbutyl)-2-(cyclopropylmethoxy)acetamide
CID 119045232
N-[2-[azetidin-3-yl(propyl)amino]acetyl]-2-phenylacetamide
CID 66216125

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide?
The IUPAC name of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide (CID 142889486) is N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide.
What is the SMILES notation for N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide?
The canonical SMILES for N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide is CC1=C(F)C(/C(=N/OCC2CC2)NC(=O)Cc2ccccc2)=C(C(F)(F)F)C(C)C1.
What is the InChIKey of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide?
The InChIKey is WGGDDBCFHCFWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-13-10-14(2)20(23)18(19(13)22(24,25)26)21(28-30-12-16-8-9-16)27-17(29)11-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,27,28,29).
What are the key properties of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide?
N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide has a molecular weight of 424.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide is sourced from PubChem (CID 142889486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).