1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol

C28H25F4N5O2 — CID 166556276

About 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol

1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 166556276) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
• PubChem CID: 166556276
• Molecular Formula: C28H25F4N5O2
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.19
• IUPAC Name: 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC(C)(C)O)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C28H25F4N5O2/c1-27(2,38)14-33-13-16-9-22(28(30,31)32)24-23(10-16)35-26(39-24)18-6-4-5-17(11-18)20-8-7-19(29)12-21(20)25-36-34-15-37(25)3/h4-12,15,33,38H,13-14H2,1-3H3
• InChIKey: YNUOFORCKVPGOA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol (CID 166556276) is 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC(C)(C)O)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?

The InChIKey is YNUOFORCKVPGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c1-27(2,38)14-33-13-16-9-22(28(30,31)32)24-23(10-16)35-26(39-24)18-6-4-5-17(11-18)20-8-7-19(29)12-21(20)25-36-34-15-37(25)3/h4-12,15,33,38H,13-14H2,1-3H3.

What are the key properties of 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?

1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 539.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 166556276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).