(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C15H13F3N2O2S — CID 54698857

IUPAC(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1SC(F)(F)F
InChIInChI=1S/C15H13F3N2O2S/c1-8-6-10(4-5-12(8)23-15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11-
InChIKeyRUPNXRJLZLFMLM-QBFSEMIESA-N
MW342.34 g/mol
LogP4.29
Rot. Bonds4

About (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 54698857) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID54698857
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1SC(F)(F)F
InChIInChI=1S/C15H13F3N2O2S/c1-8-6-10(4-5-12(8)23-15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11-
InChIKeyRUPNXRJLZLFMLM-QBFSEMIESA-N
XLogP4.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.29
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-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67710255
(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 136664447
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645
(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide
CID 137005262
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67748955
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 67789375
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 54698857) is (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1SC(F)(F)F.
What is the InChIKey of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is RUPNXRJLZLFMLM-QBFSEMIESA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-8-6-10(4-5-12(8)23-15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11-.
What are the key properties of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 342.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 54698857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).