N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine

C27H23F4N5O2 — CID 166556551

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

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 166556551) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

• Compound Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
• PubChem CID: 166556551
• Molecular Formula: C27H23F4N5O2
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
• SMILES: COCCNCc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C27H23F4N5O2/c1-36-15-33-35-25(36)21-13-19(28)6-7-20(21)17-4-3-5-18(12-17)26-34-23-11-16(14-32-8-9-37-2)10-22(24(23)38-26)27(29,30)31/h3-7,10-13,15,32H,8-9,14H2,1-2H3
• InChIKey: LSTCJEUVNIWAET-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine (CID 166556551) is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine.

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

The canonical SMILES for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.

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

The InChIKey is LSTCJEUVNIWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-36-15-33-35-25(36)21-13-19(28)6-7-20(21)17-4-3-5-18(12-17)26-34-23-11-16(14-32-8-9-37-2)10-22(24(23)38-26)27(29,30)31/h3-7,10-13,15,32H,8-9,14H2,1-2H3.

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

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 525.51 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 166556551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).