1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol

C28H25F4N5O2 — CID 175544303

About 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol

1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol (PubChem CID 175544303) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol.

Molecular Properties

• Compound Name: 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol
• PubChem CID: 175544303
• Molecular Formula: C28H25F4N5O2
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.19
• IUPAC Name: 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol
• SMILES: CCC(O)CNCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1
• InChI: InChI=1S/C28H25F4N5O2/c1-3-18(38)14-33-13-16-11-20(28(30,31)32)25-22(12-16)35-27(39-25)24-21(29)10-9-19(17-7-5-4-6-8-17)23(24)26-36-34-15-37(26)2/h4-12,15,18,33,38H,3,13-14H2,1-2H3
• InChIKey: MKDAPKJGHMQIQK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol?

The IUPAC name of 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol (CID 175544303) is 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol.

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

The canonical SMILES for 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol is CCC(O)CNCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1.

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

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

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

1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol has a molecular weight of 539.53 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol is sourced from PubChem (CID 175544303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).