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

C27H28FN5O2 — CID 166556431

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

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen (PubChem CID 166556431) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen
• PubChem CID: 166556431
• Molecular Formula: C27H28FN5O2
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.22
• IUPAC Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen
• SMILES: COCCNCc1cc(C)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.[H][H]
• InChI: InChI=1S/C27H26FN5O2.H2/c1-17-11-18(15-29-9-10-34-3)12-24-25(17)35-27(31-24)20-6-4-5-19(13-20)22-8-7-21(28)14-23(22)26-32-30-16-33(26)2;/h4-8,11-14,16,29H,9-10,15H2,1-3H3;1H
• InChIKey: AUCAETDSEQDLOA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.39
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-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen?

The IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen (CID 166556431) is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen.

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

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

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

The InChIKey is AUCAETDSEQDLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2.H2/c1-17-11-18(15-29-9-10-34-3)12-24-25(17)35-27(31-24)20-6-4-5-19(13-20)22-8-7-21(28)14-23(22)26-32-30-16-33(26)2;/h4-8,11-14,16,29H,9-10,15H2,1-3H3;1H.

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

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen has a molecular weight of 473.55 g/mol, XLogP of 5.39, 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-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen is sourced from PubChem (CID 166556431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).