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

C38H23F4N9O — CID 155543311

IUPAC6-[1-[4-[4,5-bis(4-fluorophenyl)-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(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)o5)cc4)nn3)n2)cc1
InChIInChI=1S/C38H23F4N9O/c39-25-7-1-22(2-8-25)33-34(23-3-9-26(40)10-4-23)52-36(45-33)24-5-19-31(20-6-24)51-21-32(49-50-51)35-46-37(43-29-15-11-27(41)12-16-29)48-38(47-35)44-30-17-13-28(42)14-18-30/h1-21H,(H2,43,44,46,47,48)
InChIKeyRYAKPTMBJUIPIR-UHFFFAOYSA-N
MW697.66 g/mol
LogP9.15
Rot. Bonds9

About 6-[1-[4-[4,5-bis(4-fluorophenyl)-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-[4-[4,5-bis(4-fluorophenyl)-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 155543311) has the molecular formula C38H23F4N9O and a molecular weight of 697.66 g/mol. Its IUPAC name is 6-[1-[4-[4,5-bis(4-fluorophenyl)-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-[4-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID155543311
Molecular FormulaC38H23F4N9O
Molecular Weight697.66 g/mol
Exact Mass697.20
IUPAC Name6-[1-[4-[4,5-bis(4-fluorophenyl)-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(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)o5)cc4)nn3)n2)cc1
InChIInChI=1S/C38H23F4N9O/c39-25-7-1-22(2-8-25)33-34(23-3-9-26(40)10-4-23)52-36(45-33)24-5-19-31(20-6-24)51-21-32(49-50-51)35-46-37(43-29-15-11-27(41)12-16-29)48-38(47-35)44-30-17-13-28(42)14-18-30/h1-21H,(H2,43,44,46,47,48)
InChIKeyRYAKPTMBJUIPIR-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-[4-[4,5-bis(4-fluorophenyl)-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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Related Compounds

4-(1,3-benzoxazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158368
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
6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155511434
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
6-[1-[4-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155547676
6-[1-[4-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155565151
6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 71244268
6-[1-[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155512544
6-[1-[2-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155515073
6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155523386
6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155527779
6-[1-[3-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155530921

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[4,5-bis(4-fluorophenyl)-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-[4-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 155543311) is 6-[1-[4-[4,5-bis(4-fluorophenyl)-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-[4-[4,5-bis(4-fluorophenyl)-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-[4-[4,5-bis(4-fluorophenyl)-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(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)o5)cc4)nn3)n2)cc1.
What is the InChIKey of 6-[1-[4-[4,5-bis(4-fluorophenyl)-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 RYAKPTMBJUIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23F4N9O/c39-25-7-1-22(2-8-25)33-34(23-3-9-26(40)10-4-23)52-36(45-33)24-5-19-31(20-6-24)51-21-32(49-50-51)35-46-37(43-29-15-11-27(41)12-16-29)48-38(47-35)44-30-17-13-28(42)14-18-30/h1-21H,(H2,43,44,46,47,48).
What are the key properties of 6-[1-[4-[4,5-bis(4-fluorophenyl)-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-[4-[4,5-bis(4-fluorophenyl)-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 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-[4-[4,5-bis(4-fluorophenyl)-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 155543311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).