4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole

C24H7F8N5O2 — CID 157226711

IUPAC4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
SMILESCc1cc(F)c2nc(-c3nc(-c4nc5c(F)cc(F)cc5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)oc2c1
InChIInChI=1S/C24H7F8N5O2/c1-6-2-8(26)18-10(3-6)38-23(33-18)21-35-20(12-13(28)15(30)17(32)16(31)14(12)29)36-22(37-21)24-34-19-9(27)4-7(25)5-11(19)39-24/h2-5H,1H3
InChIKeyXYQUQGDPDUBBCJ-UHFFFAOYSA-N
MW549.34 g/mol
LogP6.58
Rot. Bonds3

About 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole

4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole (PubChem CID 157226711) has the molecular formula C24H7F8N5O2 and a molecular weight of 549.34 g/mol. Its IUPAC name is 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
PubChem CID157226711
Molecular FormulaC24H7F8N5O2
Molecular Weight549.34 g/mol
Exact Mass549.05
IUPAC Name4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
SMILESCc1cc(F)c2nc(-c3nc(-c4nc5c(F)cc(F)cc5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)oc2c1
InChIInChI=1S/C24H7F8N5O2/c1-6-2-8(26)18-10(3-6)38-23(33-18)21-35-20(12-13(28)15(30)17(32)16(31)14(12)29)36-22(37-21)24-34-19-9(27)4-7(25)5-11(19)39-24/h2-5H,1H3
InChIKeyXYQUQGDPDUBBCJ-UHFFFAOYSA-N
XLogP6.58
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?
The IUPAC name of 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole (CID 157226711) is 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole is Cc1cc(F)c2nc(-c3nc(-c4nc5c(F)cc(F)cc5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)oc2c1.
What is the InChIKey of 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?
The InChIKey is XYQUQGDPDUBBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7F8N5O2/c1-6-2-8(26)18-10(3-6)38-23(33-18)21-35-20(12-13(28)15(30)17(32)16(31)14(12)29)36-22(37-21)24-34-19-9(27)4-7(25)5-11(19)39-24/h2-5H,1H3.
What are the key properties of 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?
4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole has a molecular weight of 549.34 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[4-(4-fluoro-6-methyl-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 157226711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).