N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide

C20H18F4N4O3 — CID 67523141

IUPACN'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide
SMILESCC(C)(O)C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18F4N4O3/c1-19(2,31)16(18(30)28-27-17(29)11-3-6-13(21)7-4-11)26-14-8-5-12(10-25)15(9-14)20(22,23)24/h3-9,16,26,31H,1-2H3,(H,27,29)(H,28,30)
InChIKeyBCNFXEOABOGORV-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.73
Rot. Bonds5

About N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide

N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide (PubChem CID 67523141) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide
PubChem CID67523141
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC NameN'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide
SMILESCC(C)(O)C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18F4N4O3/c1-19(2,31)16(18(30)28-27-17(29)11-3-6-13(21)7-4-11)26-14-8-5-12(10-25)15(9-14)20(22,23)24/h3-9,16,26,31H,1-2H3,(H,27,29)(H,28,30)
InChIKeyBCNFXEOABOGORV-UHFFFAOYSA-N
XLogP2.73
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide
CID 67006212
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
CID 156842002
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583939
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide (CID 67523141) is N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide is CC(C)(O)C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide?
The InChIKey is BCNFXEOABOGORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-19(2,31)16(18(30)28-27-17(29)11-3-6-13(21)7-4-11)26-14-8-5-12(10-25)15(9-14)20(22,23)24/h3-9,16,26,31H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide?
N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide has a molecular weight of 438.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 67523141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).