N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H24F3N3O2 — CID 11705165

IUPACN-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O2/c1-24(2,3)16-9-11-17(12-10-16)30-23(32)18-6-4-8-20-21(18)33-15-14-31(20)22-19(25(26,27)28)7-5-13-29-22/h4-13H,14-15H2,1-3H3,(H,30,32)
InChIKeyVAJHWPDDLNLQHE-UHFFFAOYSA-N
MW455.48 g/mol
LogP6.18
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11705165) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11705165
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC NameN-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O2/c1-24(2,3)16-9-11-17(12-10-16)30-23(32)18-6-4-8-20-21(18)33-15-14-31(20)22-19(25(26,27)28)7-5-13-29-22/h4-13H,14-15H2,1-3H3,(H,30,32)
InChIKeyVAJHWPDDLNLQHE-UHFFFAOYSA-N
XLogP6.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-pyridinyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503628
4-(3-chloro-2-pyridinyl)-N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11583759
N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662636
N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600965
N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600859
4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600740
4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 143166366
1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate
CID 67072044
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600805
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600990
5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide
CID 157290768

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11705165) is N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2C(F)(F)F)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is VAJHWPDDLNLQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-24(2,3)16-9-11-17(12-10-16)30-23(32)18-6-4-8-20-21(18)33-15-14-31(20)22-19(25(26,27)28)7-5-13-29-22/h4-13H,14-15H2,1-3H3,(H,30,32).
What are the key properties of N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11705165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).