2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile

C20H19F3N4O2 — CID 75421843

IUPAC2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile
SMILESN#CC(c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)14-29-18-8-4-7-16(25-18)19(28)27-11-9-26(10-12-27)17(13-24)15-5-2-1-3-6-15/h1-8,17H,9-12,14H2
InChIKeyDKYWYJWGCLZSHO-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.05
Rot. Bonds5

About 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile

2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile (PubChem CID 75421843) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile
PubChem CID75421843
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile
SMILESN#CC(c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)14-29-18-8-4-7-16(25-18)19(28)27-11-9-26(10-12-27)17(13-24)15-5-2-1-3-6-15/h1-8,17H,9-12,14H2
InChIKeyDKYWYJWGCLZSHO-UHFFFAOYSA-N
XLogP3.05
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile (CID 75421843) is 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile is N#CC(c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile?
The InChIKey is DKYWYJWGCLZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)14-29-18-8-4-7-16(25-18)19(28)27-11-9-26(10-12-27)17(13-24)15-5-2-1-3-6-15/h1-8,17H,9-12,14H2.
What are the key properties of 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile?
2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile has a molecular weight of 404.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 75421843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).