4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile

C18H15F3N2O2 — CID 86981935

IUPAC4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
SMILESCOc1cc(CC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)ccc1C
InChIInChI=1S/C18H15F3N2O2/c1-11-3-4-12(8-17(11)25-2)7-16(24)14(9-22)15-6-5-13(10-23-15)18(19,20)21/h3-6,8,10,14H,7H2,1-2H3
InChIKeyDDGJYWBTKLWHLV-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.84
Rot. Bonds5

About 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile

4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile (PubChem CID 86981935) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile.

Molecular Properties

Compound Name4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
PubChem CID86981935
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
SMILESCOc1cc(CC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)ccc1C
InChIInChI=1S/C18H15F3N2O2/c1-11-3-4-12(8-17(11)25-2)7-16(24)14(9-22)15-6-5-13(10-23-15)18(19,20)21/h3-6,8,10,14H,7H2,1-2H3
InChIKeyDDGJYWBTKLWHLV-UHFFFAOYSA-N
XLogP3.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981975
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040
3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 87044207
5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
CID 75404306
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 47976108
3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981966
3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981959
5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981923
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981954
[5-(trifluoromethyl)-2-pyridinyl]-(2,4,5-trimethylphenyl)methanol
CID 105103565
ethyl 2,3-dihydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 171866505

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile?
The IUPAC name of 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile (CID 86981935) is 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile.
What is the SMILES notation for 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile?
The canonical SMILES for 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile is COc1cc(CC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)ccc1C.
What is the InChIKey of 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile?
The InChIKey is DDGJYWBTKLWHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-11-3-4-12(8-17(11)25-2)7-16(24)14(9-22)15-6-5-13(10-23-15)18(19,20)21/h3-6,8,10,14H,7H2,1-2H3.
What are the key properties of 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile?
4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile has a molecular weight of 348.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile is sourced from PubChem (CID 86981935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).