2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole

C44H25F6N5O — CID 59439666

About 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole

2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole (PubChem CID 59439666) has the molecular formula C44H25F6N5O and a molecular weight of 753.71 g/mol. Its IUPAC name is 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
• PubChem CID: 59439666
• Molecular Formula: C44H25F6N5O
• Molecular Weight: 753.71 g/mol
• Exact Mass: 753.20
• IUPAC Name: 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
• SMILES: FC(F)(F)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)cc1
• InChI: InChI=1S/C44H25F6N5O/c45-43(46,47)32-16-10-27(11-17-32)40-53-54-41(28-12-18-33(19-13-28)44(48,49)50)55(40)34-20-14-26(15-21-34)29-23-30(35-5-3-8-37-36(35)6-4-22-51-37)25-31(24-29)42-52-38-7-1-2-9-39(38)56-42/h1-25H
• InChIKey: GPIAVQLGNHTUAG-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole (CID 59439666) is 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole is FC(F)(F)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)cc1.

What is the InChIKey of 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

The InChIKey is GPIAVQLGNHTUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25F6N5O/c45-43(46,47)32-16-10-27(11-17-32)40-53-54-41(28-12-18-33(19-13-28)44(48,49)50)55(40)34-20-14-26(15-21-34)29-23-30(35-5-3-8-37-36(35)6-4-22-51-37)25-31(24-29)42-52-38-7-1-2-9-39(38)56-42/h1-25H.

What are the key properties of 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole has a molecular weight of 753.71 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 59439666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).