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

C27H22ClF3N4O — CID 53493788

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine
SMILESFC(F)(F)c1ccc(Cl)c(OC2CCN(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C27H22ClF3N4O/c28-22-12-11-20(27(29,30)31)17-23(22)36-21-13-15-35(16-14-21)26-32-24(18-7-3-1-4-8-18)25(33-34-26)19-9-5-2-6-10-19/h1-12,17,21H,13-16H2
InChIKeyAJUJQVMINGFTOJ-UHFFFAOYSA-N
MW510.95 g/mol
LogP6.93
Rot. Bonds5

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

3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 53493788) has the molecular formula C27H22ClF3N4O and a molecular weight of 510.95 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine
PubChem CID53493788
Molecular FormulaC27H22ClF3N4O
Molecular Weight510.95 g/mol
Exact Mass510.14
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine
SMILESFC(F)(F)c1ccc(Cl)c(OC2CCN(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C27H22ClF3N4O/c28-22-12-11-20(27(29,30)31)17-23(22)36-21-13-15-35(16-14-21)26-32-24(18-7-3-1-4-8-18)25(33-34-26)19-9-5-2-6-10-19/h1-12,17,21H,13-16H2
InChIKeyAJUJQVMINGFTOJ-UHFFFAOYSA-N
XLogP6.93
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine (CID 53493788) is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine is FC(F)(F)c1ccc(Cl)c(OC2CCN(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is AJUJQVMINGFTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O/c28-22-12-11-20(27(29,30)31)17-23(22)36-21-13-15-35(16-14-21)26-32-24(18-7-3-1-4-8-18)25(33-34-26)19-9-5-2-6-10-19/h1-12,17,21H,13-16H2.
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine?
3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 510.95 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 53493788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).