6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C38H25F2N9O — CID 155510814

IUPAC6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)o5)c4)nn3)n2)cc1
InChIInChI=1S/C38H25F2N9O/c39-27-14-18-29(19-15-27)41-37-44-35(45-38(46-37)42-30-20-16-28(40)17-21-30)32-23-49(48-47-32)31-13-7-12-26(22-31)36-43-33(24-8-3-1-4-9-24)34(50-36)25-10-5-2-6-11-25/h1-23H,(H2,41,42,44,45,46)
InChIKeyTZZKYNXWTQGHQV-UHFFFAOYSA-N
MW661.68 g/mol
LogP8.87
Rot. Bonds9

About 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155510814) has the molecular formula C38H25F2N9O and a molecular weight of 661.68 g/mol. Its IUPAC name is 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID155510814
Molecular FormulaC38H25F2N9O
Molecular Weight661.68 g/mol
Exact Mass661.22
IUPAC Name6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)o5)c4)nn3)n2)cc1
InChIInChI=1S/C38H25F2N9O/c39-27-14-18-29(19-15-27)41-37-44-35(45-38(46-37)42-30-20-16-28(40)17-21-30)32-23-49(48-47-32)31-13-7-12-26(22-31)36-43-33(24-8-3-1-4-9-24)34(50-36)25-10-5-2-6-11-25/h1-23H,(H2,41,42,44,45,46)
InChIKeyTZZKYNXWTQGHQV-UHFFFAOYSA-N
XLogP8.87
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 155510814) is 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)o5)c4)nn3)n2)cc1.
What is the InChIKey of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is TZZKYNXWTQGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F2N9O/c39-27-14-18-29(19-15-27)41-37-44-35(45-38(46-37)42-30-20-16-28(40)17-21-30)32-23-49(48-47-32)31-13-7-12-26(22-31)36-43-33(24-8-3-1-4-9-24)34(50-36)25-10-5-2-6-11-25/h1-23H,(H2,41,42,44,45,46).
What are the key properties of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 661.68 g/mol, XLogP of 8.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).