3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine

C25H20ClF3N6O — CID 53493920

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine
SMILESFC(F)(F)c1ccc(Cl)c(OC2CCN(c3nnc(-c4ccccn4)c(-c4ccccn4)n3)CC2)c1
InChIInChI=1S/C25H20ClF3N6O/c26-18-8-7-16(25(27,28)29)15-21(18)36-17-9-13-35(14-10-17)24-32-22(19-5-1-3-11-30-19)23(33-34-24)20-6-2-4-12-31-20/h1-8,11-12,15,17H,9-10,13-14H2
InChIKeyNHITXULPZIKZCL-UHFFFAOYSA-N
MW512.92 g/mol
LogP5.72
Rot. Bonds5

About 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine

3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine (PubChem CID 53493920) has the molecular formula C25H20ClF3N6O and a molecular weight of 512.92 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine
PubChem CID53493920
Molecular FormulaC25H20ClF3N6O
Molecular Weight512.92 g/mol
Exact Mass512.13
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine
SMILESFC(F)(F)c1ccc(Cl)c(OC2CCN(c3nnc(-c4ccccn4)c(-c4ccccn4)n3)CC2)c1
InChIInChI=1S/C25H20ClF3N6O/c26-18-8-7-16(25(27,28)29)15-21(18)36-17-9-13-35(14-10-17)24-32-22(19-5-1-3-11-30-19)23(33-34-24)20-6-2-4-12-31-20/h1-8,11-12,15,17H,9-10,13-14H2
InChIKeyNHITXULPZIKZCL-UHFFFAOYSA-N
XLogP5.72
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine (CID 53493920) is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine is FC(F)(F)c1ccc(Cl)c(OC2CCN(c3nnc(-c4ccccn4)c(-c4ccccn4)n3)CC2)c1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine?
The InChIKey is NHITXULPZIKZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O/c26-18-8-7-16(25(27,28)29)15-21(18)36-17-9-13-35(14-10-17)24-32-22(19-5-1-3-11-30-19)23(33-34-24)20-6-2-4-12-31-20/h1-8,11-12,15,17H,9-10,13-14H2.
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine?
3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine has a molecular weight of 512.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-dipyridin-2-yl-1,2,4-triazine is sourced from PubChem (CID 53493920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).