4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride

C31H22ClF3N4O2 — CID 159596914

IUPAC4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5ccccn5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.Cl
InChIInChI=1S/C31H21F3N4O2.ClH/c1-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)28-36-29(38-30(39)37-28)27-25(31(32,33)34)6-4-7-26(27)40-19-24-5-2-3-18-35-24;/h2-11,14-18H,19H2,1H3,(H,36,37,38,39);1H
InChIKeyLFDRZQXEKVIXDW-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.62
Rot. Bonds5

About 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride

4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride (PubChem CID 159596914) has the molecular formula C31H22ClF3N4O2 and a molecular weight of 574.99 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
PubChem CID159596914
Molecular FormulaC31H22ClF3N4O2
Molecular Weight574.99 g/mol
Exact Mass574.14
IUPAC Name4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5ccccn5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.Cl
InChIInChI=1S/C31H21F3N4O2.ClH/c1-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)28-36-29(38-30(39)37-28)27-25(31(32,33)34)6-4-7-26(27)40-19-24-5-2-3-18-35-24;/h2-11,14-18H,19H2,1H3,(H,36,37,38,39);1H
InChIKeyLFDRZQXEKVIXDW-UHFFFAOYSA-N
XLogP6.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The IUPAC name of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride (CID 159596914) is 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride is Cc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5ccccn5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.Cl.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The InChIKey is LFDRZQXEKVIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O2.ClH/c1-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)28-36-29(38-30(39)37-28)27-25(31(32,33)34)6-4-7-26(27)40-19-24-5-2-3-18-35-24;/h2-11,14-18H,19H2,1H3,(H,36,37,38,39);1H.
What are the key properties of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride has a molecular weight of 574.99 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride is sourced from PubChem (CID 159596914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).