5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile

C18H15F3N2O2 — CID 86982002

IUPAC5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
SMILESCOc1ccc(CCC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H15F3N2O2/c1-25-14-6-2-12(3-7-14)4-9-17(24)15(10-22)16-8-5-13(11-23-16)18(19,20)21/h2-3,5-8,11,15H,4,9H2,1H3
InChIKeyNUPDMKMAJZPUGX-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.92
Rot. Bonds6

About 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile

5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile (PubChem CID 86982002) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
PubChem CID86982002
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
SMILESCOc1ccc(CCC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H15F3N2O2/c1-25-14-6-2-12(3-7-14)4-9-17(24)15(10-22)16-8-5-13(11-23-16)18(19,20)21/h2-3,5-8,11,15H,4,9H2,1H3
InChIKeyNUPDMKMAJZPUGX-UHFFFAOYSA-N
XLogP3.92
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
CID 86981935
5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981923
4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981975
3-(4-methoxyphenyl)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122247607
2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile
CID 122698282
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid
CID 154072762
3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981959
5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
CID 75404306
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 87341437
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 47976108
[(4-methoxyphenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]hydrazine
CID 105286222

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The IUPAC name of 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile (CID 86982002) is 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The canonical SMILES for 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile is COc1ccc(CCC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The InChIKey is NUPDMKMAJZPUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-25-14-6-2-12(3-7-14)4-9-17(24)15(10-22)16-8-5-13(11-23-16)18(19,20)21/h2-3,5-8,11,15H,4,9H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile has a molecular weight of 348.32 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile is sourced from PubChem (CID 86982002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).