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

C15H13F3N2O3 — CID 54710486

IUPAC(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCOC1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)10-1-3-11(4-2-10)20-14(22)12(7-19)13(21)9-5-6-23-8-9/h1-4,9,21H,5-6,8H2,(H,20,22)/b13-12-
InChIKeyYSYRGNVRWOFVJJ-SEYXRHQNSA-N
MW326.27 g/mol
LogP3.02
Rot. Bonds3

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

(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 54710486) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID54710486
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCOC1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)10-1-3-11(4-2-10)20-14(22)12(7-19)13(21)9-5-6-23-8-9/h1-4,9,21H,5-6,8H2,(H,20,22)/b13-12-
InChIKeyYSYRGNVRWOFVJJ-SEYXRHQNSA-N
XLogP3.02
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-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
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
(Z)-2-cyano-5-cyclopropyl-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 59890577
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251
N-(4-tert-butylphenyl)oxolane-3-carboxamide
CID 47443367
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide
CID 69450462

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 54710486) is (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCOC1.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YSYRGNVRWOFVJJ-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-15(17,18)10-1-3-11(4-2-10)20-14(22)12(7-19)13(21)9-5-6-23-8-9/h1-4,9,21H,5-6,8H2,(H,20,22)/b13-12-.
What are the key properties of (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 326.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 54710486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).