N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine

C28H25F4N5O2 — CID 175544352

About N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine

N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine (PubChem CID 175544352) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine
• PubChem CID: 175544352
• Molecular Formula: C28H25F4N5O2
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine
• SMILES: COCCCNCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1
• InChI: InChI=1S/C28H25F4N5O2/c1-37-16-34-36-26(37)23-19(18-7-4-3-5-8-18)9-10-21(29)24(23)27-35-22-14-17(15-33-11-6-12-38-2)13-20(25(22)39-27)28(30,31)32/h3-5,7-10,13-14,16,33H,6,11-12,15H2,1-2H3
• InChIKey: SOKUYYYBFSLKLZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	6.24
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-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine?

The IUPAC name of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine (CID 175544352) is N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine.

What is the SMILES notation for N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine?

The canonical SMILES for N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine is COCCCNCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1.

What is the InChIKey of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine?

The InChIKey is SOKUYYYBFSLKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c1-37-16-34-36-26(37)23-19(18-7-4-3-5-8-18)9-10-21(29)24(23)27-35-22-14-17(15-33-11-6-12-38-2)13-20(25(22)39-27)28(30,31)32/h3-5,7-10,13-14,16,33H,6,11-12,15H2,1-2H3.

What are the key properties of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine?

N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine has a molecular weight of 539.53 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 175544352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).