2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide

C16H15F3N2O2 — CID 67789375

IUPAC2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
SMILESC=CCCC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)c(C)c1
InChIInChI=1S/C16H15F3N2O2/c1-3-4-5-14(22)12(9-20)15(23)21-11-6-7-13(10(2)8-11)16(17,18)19/h3,6-8,22H,1,4-5H2,2H3,(H,21,23)
InChIKeySWGSQTMPRSTLFZ-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.25
Rot. Bonds5

About 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide

2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide (PubChem CID 67789375) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
PubChem CID67789375
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
SMILESC=CCCC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)c(C)c1
InChIInChI=1S/C16H15F3N2O2/c1-3-4-5-14(22)12(9-20)15(23)21-11-6-7-13(10(2)8-11)16(17,18)19/h3,6-8,22H,1,4-5H2,2H3,(H,21,23)
InChIKeySWGSQTMPRSTLFZ-UHFFFAOYSA-N
XLogP4.25
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.25
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': 'isolated_alkene', '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
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 136664447
(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide
CID 143506265
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
N-[3-methyl-4-(trifluoromethyl)phenyl]formamide
CID 142387877
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
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
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 54698857

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
The IUPAC name of 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide (CID 67789375) is 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide.
What is the SMILES notation for 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
The canonical SMILES for 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide is C=CCCC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)c(C)c1.
What is the InChIKey of 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
The InChIKey is SWGSQTMPRSTLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-3-4-5-14(22)12(9-20)15(23)21-11-6-7-13(10(2)8-11)16(17,18)19/h3,6-8,22H,1,4-5H2,2H3,(H,21,23).
What are the key properties of 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide has a molecular weight of 324.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide is sourced from PubChem (CID 67789375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).