3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile

C19H14F3N3O3 — CID 86981959

IUPAC3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
SMILESN#CC(C(=O)CCN1C(=O)COc2ccccc21)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)12-5-6-14(24-10-12)13(9-23)16(26)7-8-25-15-3-1-2-4-17(15)28-11-18(25)27/h1-6,10,13H,7-8,11H2
InChIKeyMUQBYZHDVXYVEL-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.09
Rot. Bonds5

About 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile

3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile (PubChem CID 86981959) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile.

Molecular Properties

Compound Name3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
PubChem CID86981959
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
SMILESN#CC(C(=O)CCN1C(=O)COc2ccccc21)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)12-5-6-14(24-10-12)13(9-23)16(26)7-8-25-15-3-1-2-4-17(15)28-11-18(25)27/h1-6,10,13H,7-8,11H2
InChIKeyMUQBYZHDVXYVEL-UHFFFAOYSA-N
XLogP3.09
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The IUPAC name of 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile (CID 86981959) is 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile.
What is the SMILES notation for 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The canonical SMILES for 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile is N#CC(C(=O)CCN1C(=O)COc2ccccc21)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The InChIKey is MUQBYZHDVXYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)12-5-6-14(24-10-12)13(9-23)16(26)7-8-25-15-3-1-2-4-17(15)28-11-18(25)27/h1-6,10,13H,7-8,11H2.
What are the key properties of 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile has a molecular weight of 389.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile is sourced from PubChem (CID 86981959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).