N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H23F3N2O4 — CID 46836388

IUPACN-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCN(C(=O)C1CNc2cc(OC(F)(F)F)ccc2O1)c1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C21H23F3N2O4/c1-20(2,3)14-7-5-12(9-16(14)27)26(4)19(28)18-11-25-15-10-13(30-21(22,23)24)6-8-17(15)29-18/h5-10,18,25,27H,11H2,1-4H3
InChIKeyQWCIMCULMJFLGD-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.42
Rot. Bonds3

About N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836388) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46836388
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC NameN-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCN(C(=O)C1CNc2cc(OC(F)(F)F)ccc2O1)c1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C21H23F3N2O4/c1-20(2,3)14-7-5-12(9-16(14)27)26(4)19(28)18-11-25-15-10-13(30-21(22,23)24)6-8-17(15)29-18/h5-10,18,25,27H,11H2,1-4H3
InChIKeyQWCIMCULMJFLGD-UHFFFAOYSA-N
XLogP4.42
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 59395079
(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
CID 157195803
6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 71248245
N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46837011
N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836518
3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid
CID 71667780
N-[5-hydroxy-2-methyl-4-(2-methylbutan-2-yl)phenyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 90918505
(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 89402195
[2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate
CID 89045535
1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid
CID 153199210
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
CID 159695414
1,2-ditert-butyl-4-(trifluoromethoxy)benzene
CID 153490283

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836388) is N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CN(C(=O)C1CNc2cc(OC(F)(F)F)ccc2O1)c1ccc(C(C)(C)C)c(O)c1.
What is the InChIKey of N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is QWCIMCULMJFLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-20(2,3)14-7-5-12(9-16(14)27)26(4)19(28)18-11-25-15-10-13(30-21(22,23)24)6-8-17(15)29-18/h5-10,18,25,27H,11H2,1-4H3.
What are the key properties of N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-hydroxyphenyl)-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).