[4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol

C40H29F2N9O3 — CID 176618677

About [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol

[4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol (PubChem CID 176618677) has the molecular formula C40H29F2N9O3 and a molecular weight of 721.73 g/mol. Its IUPAC name is [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol
• PubChem CID: 176618677
• Molecular Formula: C40H29F2N9O3
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.24
• IUPAC Name: [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol
• SMILES: OCc1ccc(-c2nc(-c3ccccc3-n3cc(-c4nc(Nc5ccc(F)cc5)nc(Nc5ccc(F)cc5)n4)nn3)oc2-c2ccc(CO)cc2)cc1
• InChI: InChI=1S/C40H29F2N9O3/c41-28-13-17-30(18-14-28)43-39-46-37(47-40(48-39)44-31-19-15-29(42)16-20-31)33-21-51(50-49-33)34-4-2-1-3-32(34)38-45-35(26-9-5-24(22-52)6-10-26)36(54-38)27-11-7-25(23-53)8-12-27/h1-21,52-53H,22-23H2,(H2,43,44,46,47,48)
• InChIKey: WMYWXWWWOXOGCH-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol?

The IUPAC name of [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol (CID 176618677) is [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol?

The canonical SMILES for [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol is OCc1ccc(-c2nc(-c3ccccc3-n3cc(-c4nc(Nc5ccc(F)cc5)nc(Nc5ccc(F)cc5)n4)nn3)oc2-c2ccc(CO)cc2)cc1.

What is the InChIKey of [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol?

The InChIKey is WMYWXWWWOXOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F2N9O3/c41-28-13-17-30(18-14-28)43-39-46-37(47-40(48-39)44-31-19-15-29(42)16-20-31)33-21-51(50-49-33)34-4-2-1-3-32(34)38-45-35(26-9-5-24(22-52)6-10-26)36(54-38)27-11-7-25(23-53)8-12-27/h1-21,52-53H,22-23H2,(H2,43,44,46,47,48).

What are the key properties of [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol?

[4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol has a molecular weight of 721.73 g/mol, XLogP of 7.86, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[4-[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]triazol-1-yl]phenyl]-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-4-yl]phenyl]methanol is sourced from PubChem (CID 176618677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).