methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid

C18H17F3N4O4 — CID 166680960

IUPACmethyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
SMILESCN(CC(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H17F3N4O4/c1-25(17(28)29)10-15(26)23-24-16(27)13-4-2-3-5-14(13)22-12-8-6-11(7-9-12)18(19,20)21/h2-9,22H,10H2,1H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyYGRWZALVYSUCFD-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.82
Rot. Bonds5

About methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid

methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid (PubChem CID 166680960) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
PubChem CID166680960
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Namemethyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
SMILESCN(CC(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H17F3N4O4/c1-25(17(28)29)10-15(26)23-24-16(27)13-4-2-3-5-14(13)22-12-8-6-11(7-9-12)18(19,20)21/h2-9,22H,10H2,1H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyYGRWZALVYSUCFD-UHFFFAOYSA-N
XLogP2.82
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 155211805
tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
CID 155211826
N'-(4-cyanobutanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 147657405
N'-(2-cyano-2-methylpropanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 155224042
ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea
CID 155713022
ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
CID 155211832
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
3-methyl-2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]pyrrolidine-3-carbohydrazide
CID 155223984
ethane;2-methyl-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]oxolane-2-carbohydrazide
CID 155712990
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
CID 142468369
ethane;formamide;N-(1-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 155713070
2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazolidine-4-carbohydrazide
CID 155211855

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid?
The IUPAC name of methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid (CID 166680960) is methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid is CN(CC(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid?
The InChIKey is YGRWZALVYSUCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c1-25(17(28)29)10-15(26)23-24-16(27)13-4-2-3-5-14(13)22-12-8-6-11(7-9-12)18(19,20)21/h2-9,22H,10H2,1H3,(H,23,26)(H,24,27)(H,28,29).
What are the key properties of methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid?
methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid has a molecular weight of 410.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid is sourced from PubChem (CID 166680960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).