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

C38H23F4N9O — CID 155526320

IUPAC6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(-c2nc(-c3cccc(-n4cc(-c5nc(Nc6ccccc6F)nc(Nc6ccccc6F)n5)nn4)c3)oc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H23F4N9O/c39-25-16-12-22(13-17-25)33-34(23-14-18-26(40)19-15-23)52-36(45-33)24-6-5-7-27(20-24)51-21-32(49-50-51)35-46-37(43-30-10-3-1-8-28(30)41)48-38(47-35)44-31-11-4-2-9-29(31)42/h1-21H,(H2,43,44,46,47,48)
InChIKeyCYMDGQVQSFQHOZ-UHFFFAOYSA-N
MW697.66 g/mol
LogP9.15
Rot. Bonds9

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

6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155526320) has the molecular formula C38H23F4N9O and a molecular weight of 697.66 g/mol. Its IUPAC name is 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID155526320
Molecular FormulaC38H23F4N9O
Molecular Weight697.66 g/mol
Exact Mass697.20
IUPAC Name6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(-c2nc(-c3cccc(-n4cc(-c5nc(Nc6ccccc6F)nc(Nc6ccccc6F)n5)nn4)c3)oc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H23F4N9O/c39-25-16-12-22(13-17-25)33-34(23-14-18-26(40)19-15-23)52-36(45-33)24-6-5-7-27(20-24)51-21-32(49-50-51)35-46-37(43-30-10-3-1-8-28(30)41)48-38(47-35)44-31-11-4-2-9-29(31)42/h1-21H,(H2,43,44,46,47,48)
InChIKeyCYMDGQVQSFQHOZ-UHFFFAOYSA-N
XLogP9.15
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-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-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 155526320) is 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine is Fc1ccc(-c2nc(-c3cccc(-n4cc(-c5nc(Nc6ccccc6F)nc(Nc6ccccc6F)n5)nn4)c3)oc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CYMDGQVQSFQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23F4N9O/c39-25-16-12-22(13-17-25)33-34(23-14-18-26(40)19-15-23)52-36(45-33)24-6-5-7-27(20-24)51-21-32(49-50-51)35-46-37(43-30-10-3-1-8-28(30)41)48-38(47-35)44-31-11-4-2-9-29(31)42/h1-21H,(H2,43,44,46,47,48).
What are the key properties of 6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 697.66 g/mol, XLogP of 9.15, 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-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155526320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).