5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C21H23F3N2O4 — CID 45483864

IUPAC5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C21H23F3N2O4/c1-20(2,9-12-3-5-13(6-4-12)21(22,23)24)25-10-16(28)14-7-8-15(27)18-19(14)30-11-17(29)26-18/h3-8,16,25,27-28H,9-11H2,1-2H3,(H,26,29)
InChIKeyBTJQPZMNJXGLQQ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.39
Rot. Bonds6

About 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 45483864) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID45483864
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C21H23F3N2O4/c1-20(2,9-12-3-5-13(6-4-12)21(22,23)24)25-10-16(28)14-7-8-15(27)18-19(14)30-11-17(29)26-18/h3-8,16,25,27-28H,9-11H2,1-2H3,(H,26,29)
InChIKeyBTJQPZMNJXGLQQ-UHFFFAOYSA-N
XLogP3.39
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 45483864) is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BTJQPZMNJXGLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-20(2,9-12-3-5-13(6-4-12)21(22,23)24)25-10-16(28)14-7-8-15(27)18-19(14)30-11-17(29)26-18/h3-8,16,25,27-28H,9-11H2,1-2H3,(H,26,29).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 424.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45483864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).