4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

C32H23F3N4O3 — CID 136964886

About 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964886) has the molecular formula C32H23F3N4O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
• PubChem CID: 136964886
• Molecular Formula: C32H23F3N4O3
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
• SMILES: COc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5cccc(C)n5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1
• InChI: InChI=1S/C32H23F3N4O3/c1-20-5-3-6-24(36-20)19-42-27-8-4-7-26(32(33,34)35)28(27)30-37-29(38-31(40)39-30)23-15-11-21(12-16-23)9-10-22-13-17-25(41-2)18-14-22/h3-8,11-18H,19H2,1-2H3,(H,37,38,39,40)
• InChIKey: FUMCQJRCFMBMPH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

The IUPAC name of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964886) is 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

What is the SMILES notation for 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

The canonical SMILES for 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is COc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5cccc(C)n5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.

What is the InChIKey of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

The InChIKey is FUMCQJRCFMBMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O3/c1-20-5-3-6-24(36-20)19-42-27-8-4-7-26(32(33,34)35)28(27)30-37-29(38-31(40)39-30)23-15-11-21(12-16-23)9-10-22-13-17-25(41-2)18-14-22/h3-8,11-18H,19H2,1-2H3,(H,37,38,39,40).

What are the key properties of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 568.56 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).