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

C34H33F2N9O — CID 155565151

IUPAC6-[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
SMILESCCN(CC)c1nc(-c2cn(-c3ccc(-c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)o4)cc3)nn2)nc(N(CC)CC)n1
InChIInChI=1S/C34H33F2N9O/c1-5-43(6-2)33-38-31(39-34(40-33)44(7-3)8-4)28-21-45(42-41-28)27-19-13-24(14-20-27)32-37-29(22-9-15-25(35)16-10-22)30(46-32)23-11-17-26(36)18-12-23/h9-21H,5-8H2,1-4H3
InChIKeyMIGGJCJYGRYKGY-UHFFFAOYSA-N
MW621.70 g/mol
LogP7.08
Rot. Bonds11

About 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

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 (PubChem CID 155565151) has the molecular formula C34H33F2N9O and a molecular weight of 621.70 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,2-N,4-N,4-N-tetraethyl-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,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
PubChem CID155565151
Molecular FormulaC34H33F2N9O
Molecular Weight621.70 g/mol
Exact Mass621.28
IUPAC Name6-[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
SMILESCCN(CC)c1nc(-c2cn(-c3ccc(-c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)o4)cc3)nn2)nc(N(CC)CC)n1
InChIInChI=1S/C34H33F2N9O/c1-5-43(6-2)33-38-31(39-34(40-33)44(7-3)8-4)28-21-45(42-41-28)27-19-13-24(14-20-27)32-37-29(22-9-15-25(35)16-10-22)30(46-32)23-11-17-26(36)18-12-23/h9-21H,5-8H2,1-4H3
InChIKeyMIGGJCJYGRYKGY-UHFFFAOYSA-N
XLogP7.08
TPSA101.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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,2-N,4-N,4-N-tetraethyl-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,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine (CID 155565151) is 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.
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,2-N,4-N,4-N-tetraethyl-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,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(-c2cn(-c3ccc(-c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)o4)cc3)nn2)nc(N(CC)CC)n1.
What is the InChIKey of 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?
The InChIKey is MIGGJCJYGRYKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N9O/c1-5-43(6-2)33-38-31(39-34(40-33)44(7-3)8-4)28-21-45(42-41-28)27-19-13-24(14-20-27)32-37-29(22-9-15-25(35)16-10-22)30(46-32)23-11-17-26(36)18-12-23/h9-21H,5-8H2,1-4H3.
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,2-N,4-N,4-N-tetraethyl-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,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 621.70 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 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,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155565151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).