N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

C18H14F3N3O4 — CID 5348230

IUPACN-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O4/c1-10(11-2-5-13(6-3-11)22-17(26)18(19,20)21)23-24-16(25)12-4-7-14-15(8-12)28-9-27-14/h2-8H,9H2,1H3,(H,22,26)(H,24,25)/b23-10-
InChIKeyMMXTUNDWFSQOHA-RMORIDSASA-N
MW393.32 g/mol
LogP3.07
Rot. Bonds4

About N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5348230) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5348230
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC NameN-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O4/c1-10(11-2-5-13(6-3-11)22-17(26)18(19,20)21)23-24-16(25)12-4-7-14-15(8-12)28-9-27-14/h2-8H,9H2,1H3,(H,22,26)(H,24,25)/b23-10-
InChIKeyMMXTUNDWFSQOHA-RMORIDSASA-N
XLogP3.07
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-{(1E)-[4-(dimethylamino)phenyl]methylene}-1,3-benzodioxole-5-carbohydrazide
CID 6870699
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
N-(2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 669568
N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
CID 2163239
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
N-Benzo[1,3]dioxol-5-yl-3-[(4-methoxy-benzoyl)-hydrazono]-butyramide
CID 9627967
N-(3,4-difluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 673500
N-(4-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 788810
2,2,2-trifluoro-N-{3-[N-(4-methoxybenzoyl)ethanehydrazonoyl]phenyl}acetamide
CID 5431238
N-{3-[N-(1,3-benzodioxol-5-ylcarbonyl)ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide
CID 5455229
Methyl 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 876555
N-(3-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 876790

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5348230) is N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MMXTUNDWFSQOHA-RMORIDSASA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-10(11-2-5-13(6-3-11)22-17(26)18(19,20)21)23-24-16(25)12-4-7-14-15(8-12)28-9-27-14/h2-8H,9H2,1H3,(H,22,26)(H,24,25)/b23-10-.
What are the key properties of N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 393.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5348230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).