2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide

C20H15F3N2O4 — CID 67878797

IUPAC2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide
SMILESN#CC(=CC1CC1)C(=O)Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(O)c1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)29-16-6-4-15(5-7-16)28-18-8-3-14(10-17(18)26)25-19(27)13(11-24)9-12-1-2-12/h3-10,12,26H,1-2H2,(H,25,27)
InChIKeyQVBHIUBVOXCJIR-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.88
Rot. Bonds6

About 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide

2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide (PubChem CID 67878797) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide
PubChem CID67878797
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide
SMILESN#CC(=CC1CC1)C(=O)Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(O)c1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)29-16-6-4-15(5-7-16)28-18-8-3-14(10-17(18)26)25-19(27)13(11-24)9-12-1-2-12/h3-10,12,26H,1-2H2,(H,25,27)
InChIKeyQVBHIUBVOXCJIR-UHFFFAOYSA-N
XLogP4.88
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821012
(Z)-2-cyano-3-cyclohexyl-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571077
2-[4-(trifluoromethoxy)phenoxy]phenol
CID 19755907
(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
CID 22302401
(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 71014807
N-(3-carbamoyl-4-fluorophenyl)-2,3-difluoro-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 137406357
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80500942
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide (CID 67878797) is 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide is N#CC(=CC1CC1)C(=O)Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(O)c1.
What is the InChIKey of 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide?
The InChIKey is QVBHIUBVOXCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c21-20(22,23)29-16-6-4-15(5-7-16)28-18-8-3-14(10-17(18)26)25-19(27)13(11-24)9-12-1-2-12/h3-10,12,26H,1-2H2,(H,25,27).
What are the key properties of 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide?
2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide has a molecular weight of 404.34 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 67878797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).