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

C15H13F3N2O2 — CID 169442836

IUPAC(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
SMILES[2H]C1([2H])C(/C(O)=C(\C#N)C(=O)Nc2ccc(C(F)(F)F)c(C)c2)C1([2H])[2H]
InChIInChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)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-/i2D2,3D2
InChIKeyGDHFOVCRYCPOTK-IJOFVJIMSA-N
MW314.30 g/mol
LogP3.70
Rot. Bonds3

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

(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide (PubChem CID 169442836) has the molecular formula C15H13F3N2O2 and a molecular weight of 314.30 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
PubChem CID169442836
Molecular FormulaC15H13F3N2O2
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
SMILES[2H]C1([2H])C(/C(O)=C(\C#N)C(=O)Nc2ccc(C(F)(F)F)c(C)c2)C1([2H])[2H]
InChIInChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)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-/i2D2,3D2
InChIKeyGDHFOVCRYCPOTK-IJOFVJIMSA-N
XLogP3.70
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.70
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

(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 136664447
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 54698857
2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 67789375
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67710255
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
(Z)-2-cyano-3-hydroxy-N-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357428
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
(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-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide (CID 169442836) is (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide is [2H]C1([2H])C(/C(O)=C(\C#N)C(=O)Nc2ccc(C(F)(F)F)c(C)c2)C1([2H])[2H].
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide?
The InChIKey is GDHFOVCRYCPOTK-IJOFVJIMSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)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-/i2D2,3D2.
What are the key properties of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide?
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide has a molecular weight of 314.30 g/mol, XLogP of 3.70, 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-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide is sourced from PubChem (CID 169442836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).