2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C20H16F3N5O4 — CID 46546557

IUPAC2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)12-31-16-4-3-13(11-25-16)18(29)27-5-7-28(8-6-27)19-14(10-24)26-17(32-19)15-2-1-9-30-15/h1-4,9,11H,5-8,12H2
InChIKeyXSHYJNABSDIJCT-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.10
Rot. Bonds5

About 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 46546557) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID46546557
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC Name2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)12-31-16-4-3-13(11-25-16)18(29)27-5-7-28(8-6-27)19-14(10-24)26-17(32-19)15-2-1-9-30-15/h1-4,9,11H,5-8,12H2
InChIKeyXSHYJNABSDIJCT-UHFFFAOYSA-N
XLogP3.10
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 46546557) is 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is XSHYJNABSDIJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c21-20(22,23)12-31-16-4-3-13(11-25-16)18(29)27-5-7-28(8-6-27)19-14(10-24)26-17(32-19)15-2-1-9-30-15/h1-4,9,11H,5-8,12H2.
What are the key properties of 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 447.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46546557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).