4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

C25H16F4N4O2 — CID 166452191

IUPAC4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nc(C#Cc3ccc(F)cc3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H16F4N4O2/c1-34-20-11-5-17(6-12-20)23-31-22(15-4-16-2-7-18(26)8-3-16)32-24(33-23)30-19-9-13-21(14-10-19)35-25(27,28)29/h2-3,5-14H,1H3,(H,30,31,32,33)
InChIKeyYMLWFILZVZGXDA-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.73
Rot. Bonds5

About 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 166452191) has the molecular formula C25H16F4N4O2 and a molecular weight of 480.42 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID166452191
Molecular FormulaC25H16F4N4O2
Molecular Weight480.42 g/mol
Exact Mass480.12
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nc(C#Cc3ccc(F)cc3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H16F4N4O2/c1-34-20-11-5-17(6-12-20)23-31-22(15-4-16-2-7-18(26)8-3-16)32-24(33-23)30-19-9-13-21(14-10-19)35-25(27,28)29/h2-3,5-14H,1H3,(H,30,31,32,33)
InChIKeyYMLWFILZVZGXDA-UHFFFAOYSA-N
XLogP5.73
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (CID 166452191) is 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is COc1ccc(-c2nc(C#Cc3ccc(F)cc3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is YMLWFILZVZGXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O2/c1-34-20-11-5-17(6-12-20)23-31-22(15-4-16-2-7-18(26)8-3-16)32-24(33-23)30-19-9-13-21(14-10-19)35-25(27,28)29/h2-3,5-14H,1H3,(H,30,31,32,33).
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 480.42 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 166452191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).