(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide

C18H10F6N2O2 — CID 54689640

IUPAC(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H10F6N2O2/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,27H,(H,26,28)/b15-14-
InChIKeyQCILWKSVVYMKMI-PFONDFGASA-N
MW400.28 g/mol
LogP5.16
Rot. Bonds3

About (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 54689640) has the molecular formula C18H10F6N2O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID54689640
Molecular FormulaC18H10F6N2O2
Molecular Weight400.28 g/mol
Exact Mass400.06
IUPAC Name(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H10F6N2O2/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,27H,(H,26,28)/b15-14-
InChIKeyQCILWKSVVYMKMI-PFONDFGASA-N
XLogP5.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727459
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67839956
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251
(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 54716554
(Z)-2-cyano-5-cyclopropyl-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 59890577

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 54689640) is (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QCILWKSVVYMKMI-PFONDFGASA-N. The full InChI is InChI=1S/C18H10F6N2O2/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,27H,(H,26,28)/b15-14-.
What are the key properties of (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 400.28 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 54689640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).