(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C17H22F3NO3 — CID 110003158

IUPAC(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCOCC(C)(CCO)NC(=O)/C=C(/C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-12(13-4-6-14(7-5-13)17(18,19)20)10-15(23)21-16(2,8-9-22)11-24-3/h4-7,10,22H,8-9,11H2,1-3H3,(H,21,23)/b12-10-
InChIKeyVXGQAUSWUFIPKD-BENRWUELSA-N
MW345.36 g/mol
LogP3.01
Rot. Bonds7

About (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide

(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 110003158) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID110003158
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCOCC(C)(CCO)NC(=O)/C=C(/C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-12(13-4-6-14(7-5-13)17(18,19)20)10-15(23)21-16(2,8-9-22)11-24-3/h4-7,10,22H,8-9,11H2,1-3H3,(H,21,23)/b12-10-
InChIKeyVXGQAUSWUFIPKD-BENRWUELSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide 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-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
CID 141355734
(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide
CID 138967028
(E)-3-(4-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416603
(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416627
(E)-3-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500809
(E)-3-(4-fluorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 55082301
(E)-3-(4-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 64555969
(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 64556186
(E)-3-(2-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 64557756
3-(4-fluorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76208071
3-(2-fluorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945828
3-(3-fluorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76946000

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 110003158) is (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide is COCC(C)(CCO)NC(=O)/C=C(/C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is VXGQAUSWUFIPKD-BENRWUELSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-12(13-4-6-14(7-5-13)17(18,19)20)10-15(23)21-16(2,8-9-22)11-24-3/h4-7,10,22H,8-9,11H2,1-3H3,(H,21,23)/b12-10-.
What are the key properties of (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 345.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 110003158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).