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

C28H25F2N5O2 — CID 166557305

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

1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol (PubChem CID 166557305) has the molecular formula C28H25F2N5O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
• PubChem CID: 166557305
• Molecular Formula: C28H25F2N5O2
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC4(O)CCC4)cc(F)c3o2)c1
• InChI: InChI=1S/C28H25F2N5O2/c1-35-16-32-34-26(35)22-13-20(29)6-7-21(22)18-4-2-5-19(12-18)27-33-24-11-17(10-23(30)25(24)37-27)14-31-15-28(36)8-3-9-28/h2,4-7,10-13,16,31,36H,3,8-9,14-15H2,1H3
• InChIKey: ULWYTKHJSMZAIA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol (CID 166557305) is 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol.

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

The canonical SMILES for 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC4(O)CCC4)cc(F)c3o2)c1.

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

The InChIKey is ULWYTKHJSMZAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2/c1-35-16-32-34-26(35)22-13-20(29)6-7-21(22)18-4-2-5-19(12-18)27-33-24-11-17(10-23(30)25(24)37-27)14-31-15-28(36)8-3-9-28/h2,4-7,10-13,16,31,36H,3,8-9,14-15H2,1H3.

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

1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol has a molecular weight of 501.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 166557305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).