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

C31H21F3N4O2 — CID 136964863

IUPAC4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1ccccc1C#Cc1ccc(-c2nc(-c3c(OCc4ccccn4)cccc3C(F)(F)F)[nH]c(=O)n2)cc1
InChIInChI=1S/C31H21F3N4O2/c1-20-7-2-3-8-22(20)15-12-21-13-16-23(17-14-21)28-36-29(38-30(39)37-28)27-25(31(32,33)34)10-6-11-26(27)40-19-24-9-4-5-18-35-24/h2-11,13-14,16-18H,19H2,1H3,(H,36,37,38,39)
InChIKeySOUVAJGICHDLQL-UHFFFAOYSA-N
MW538.53 g/mol
LogP6.20
Rot. Bonds5

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

4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964863) has the molecular formula C31H21F3N4O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964863
Molecular FormulaC31H21F3N4O2
Molecular Weight538.53 g/mol
Exact Mass538.16
IUPAC Name4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1ccccc1C#Cc1ccc(-c2nc(-c3c(OCc4ccccn4)cccc3C(F)(F)F)[nH]c(=O)n2)cc1
InChIInChI=1S/C31H21F3N4O2/c1-20-7-2-3-8-22(20)15-12-21-13-16-23(17-14-21)28-36-29(38-30(39)37-28)27-25(31(32,33)34)10-6-11-26(27)40-19-24-9-4-5-18-35-24/h2-11,13-14,16-18H,19H2,1H3,(H,36,37,38,39)
InChIKeySOUVAJGICHDLQL-UHFFFAOYSA-N
XLogP6.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.20
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-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964863) is 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is Cc1ccccc1C#Cc1ccc(-c2nc(-c3c(OCc4ccccn4)cccc3C(F)(F)F)[nH]c(=O)n2)cc1.
What is the InChIKey of 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is SOUVAJGICHDLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O2/c1-20-7-2-3-8-22(20)15-12-21-13-16-23(17-14-21)28-36-29(38-30(39)37-28)27-25(31(32,33)34)10-6-11-26(27)40-19-24-9-4-5-18-35-24/h2-11,13-14,16-18H,19H2,1H3,(H,36,37,38,39).
What are the key properties of 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 538.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).