N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C20H21F3N2O3 — CID 59394999

IUPACN-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2CNc3cccc(C(F)(F)F)c3O2)cc1O
InChIInChI=1S/C20H21F3N2O3/c1-19(2,3)12-8-7-11(9-15(12)26)25-18(27)16-10-24-14-6-4-5-13(17(14)28-16)20(21,22)23/h4-9,16,24,26H,10H2,1-3H3,(H,25,27)
InChIKeyMDHYDYPAJXDOCH-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.52
Rot. Bonds2

About N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 59394999) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID59394999
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC NameN-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2CNc3cccc(C(F)(F)F)c3O2)cc1O
InChIInChI=1S/C20H21F3N2O3/c1-19(2,3)12-8-7-11(9-15(12)26)25-18(27)16-10-24-14-6-4-5-13(17(14)28-16)20(21,22)23/h4-9,16,24,26H,10H2,1-3H3,(H,25,27)
InChIKeyMDHYDYPAJXDOCH-UHFFFAOYSA-N
XLogP4.52
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 59394999) is N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc(NC(=O)C2CNc3cccc(C(F)(F)F)c3O2)cc1O.
What is the InChIKey of N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is MDHYDYPAJXDOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-19(2,3)12-8-7-11(9-15(12)26)25-18(27)16-10-24-14-6-4-5-13(17(14)28-16)20(21,22)23/h4-9,16,24,26H,10H2,1-3H3,(H,25,27).
What are the key properties of N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.39 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 59394999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).