5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile

C17H15F3N2O — CID 75404306

IUPAC5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
SMILESN#CC(C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H15F3N2O/c18-17(19,20)12-5-6-15(22-9-12)14(8-21)16(23)7-13(10-1-2-10)11-3-4-11/h5-7,9-11,14H,1-4H2
InChIKeyPWGYRGCKZXXJDU-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.02
Rot. Bonds5

About 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile

5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile (PubChem CID 75404306) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile.

Molecular Properties

Compound Name5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
PubChem CID75404306
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
SMILESN#CC(C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H15F3N2O/c18-17(19,20)12-5-6-15(22-9-12)14(8-21)16(23)7-13(10-1-2-10)11-3-4-11/h5-7,9-11,14H,1-4H2
InChIKeyPWGYRGCKZXXJDU-UHFFFAOYSA-N
XLogP4.02
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981966
3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 87044207
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 47976108
2-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 112693374
4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981975
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981954
5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
CID 86981935
bis[5-(trifluoromethyl)-2-pyridinyl]methanol
CID 170433737
1-cyclopropyl-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 105157141
[2-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]hydrazine
CID 105311054
3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981959

Frequently Asked Questions

What is the IUPAC name of 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile?
The IUPAC name of 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile (CID 75404306) is 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile.
What is the SMILES notation for 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile?
The canonical SMILES for 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile is N#CC(C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile?
The InChIKey is PWGYRGCKZXXJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c18-17(19,20)12-5-6-15(22-9-12)14(8-21)16(23)7-13(10-1-2-10)11-3-4-11/h5-7,9-11,14H,1-4H2.
What are the key properties of 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile?
5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile has a molecular weight of 320.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile is sourced from PubChem (CID 75404306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).