3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen

C20H22F4N4O — CID 145289079

IUPAC3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen
SMILESC=CN(/C=N\N)c1cc(C(=O)NC(C)(C)C(F)(F)F)cc(-c2ccc(F)cc2)c1.[H][H]
InChIInChI=1S/C20H20F4N4O.H2/c1-4-28(12-26-25)17-10-14(13-5-7-16(21)8-6-13)9-15(11-17)18(29)27-19(2,3)20(22,23)24;/h4-12H,1,25H2,2-3H3,(H,27,29);1H/b26-12-;
InChIKeyXSVWITHVKRASBT-RJWBHYTESA-N
MW410.42 g/mol
LogP4.66
Rot. Bonds6

About 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen

3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen (PubChem CID 145289079) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen.

Molecular Properties

Compound Name3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen
PubChem CID145289079
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen
SMILESC=CN(/C=N\N)c1cc(C(=O)NC(C)(C)C(F)(F)F)cc(-c2ccc(F)cc2)c1.[H][H]
InChIInChI=1S/C20H20F4N4O.H2/c1-4-28(12-26-25)17-10-14(13-5-7-16(21)8-6-13)9-15(11-17)18(29)27-19(2,3)20(22,23)24;/h4-12H,1,25H2,2-3H3,(H,27,29);1H/b26-12-;
InChIKeyXSVWITHVKRASBT-RJWBHYTESA-N
XLogP4.66
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

3-(4-fluorophenyl)-5-(1,2,4-triazol-4-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 126754046
N-tert-butyl-3-(4-fluorophenyl)-5-(2-methyl-3-pyridinyl)benzamide
CID 126572802
3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide
CID 145257658
2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide
CID 134487315
3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
CID 145172869
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
N-tert-butyl-3-(4-fluorophenyl)-5-(3-propan-2-ylimidazol-4-yl)benzamide
CID 134439911
N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 126572738
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640848
N-tert-butyl-3-(4-chlorophenyl)-5-[ethanimidoyl(methanimidoyl)amino]benzamide
CID 129024852

Frequently Asked Questions

What is the IUPAC name of 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen?
The IUPAC name of 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen (CID 145289079) is 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen.
What is the SMILES notation for 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen?
The canonical SMILES for 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen is C=CN(/C=N\N)c1cc(C(=O)NC(C)(C)C(F)(F)F)cc(-c2ccc(F)cc2)c1.[H][H].
What is the InChIKey of 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen?
The InChIKey is XSVWITHVKRASBT-RJWBHYTESA-N. The full InChI is InChI=1S/C20H20F4N4O.H2/c1-4-28(12-26-25)17-10-14(13-5-7-16(21)8-6-13)9-15(11-17)18(29)27-19(2,3)20(22,23)24;/h4-12H,1,25H2,2-3H3,(H,27,29);1H/b26-12-;.
What are the key properties of 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen?
3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen has a molecular weight of 410.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethenyl-[(Z)-hydrazinylidenemethyl]amino]-5-(4-fluorophenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide;molecular hydrogen is sourced from PubChem (CID 145289079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).