ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate

C21H22F3N3O4 — CID 155211832

IUPACethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
SMILESCCOC(=O)C(C)(C)C(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4/c1-4-31-19(30)20(2,3)18(29)27-26-17(28)15-7-5-6-8-16(15)25-14-11-9-13(10-12-14)21(22,23)24/h5-12,25H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyBOKLXDYYMOYOLW-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate

ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate (PubChem CID 155211832) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
PubChem CID155211832
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Nameethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
SMILESCCOC(=O)C(C)(C)C(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4/c1-4-31-19(30)20(2,3)18(29)27-26-17(28)15-7-5-6-8-16(15)25-14-11-9-13(10-12-14)21(22,23)24/h5-12,25H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyBOKLXDYYMOYOLW-UHFFFAOYSA-N
XLogP3.80
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-cyano-2-methylpropanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 155224042
[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 155211805
methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 166680960
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
CID 155211826
ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea
CID 155713022
3-methyl-2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]pyrrolidine-3-carbohydrazide
CID 155223984
N'-(4-cyanobutanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 147657405
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
ethane;formamide;N-(1-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 155713070
2-(3-methylanilino)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 21179492
ethane;2-methyl-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]oxolane-2-carbohydrazide
CID 155712990

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate (CID 155211832) is ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate is CCOC(=O)C(C)(C)C(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate?
The InChIKey is BOKLXDYYMOYOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-4-31-19(30)20(2,3)18(29)27-26-17(28)15-7-5-6-8-16(15)25-14-11-9-13(10-12-14)21(22,23)24/h5-12,25H,4H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate?
ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate has a molecular weight of 437.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate is sourced from PubChem (CID 155211832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).