N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H16F3N5O3 — CID 134610158

IUPACN-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C23H16F3N5O3/c1-30-18-10-13(7-8-19(18)34-12-20(30)32)29-22(33)15-11-28-31(21(15)23(24,25)26)17-6-2-5-16-14(17)4-3-9-27-16/h2-11H,12H2,1H3,(H,29,33)
InChIKeyDSPJADCQCZZFIL-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.05
Rot. Bonds3

About N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610158) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610158
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC NameN-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C23H16F3N5O3/c1-30-18-10-13(7-8-19(18)34-12-20(30)32)29-22(33)15-11-28-31(21(15)23(24,25)26)17-6-2-5-16-14(17)4-3-9-27-16/h2-11H,12H2,1H3,(H,29,33)
InChIKeyDSPJADCQCZZFIL-UHFFFAOYSA-N
XLogP4.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Jsm-10292
CID 25019714
1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44191040
3-(2-Quinolin-4-yl-2H-pyrazol-3-yl)-1-[4-(2,2,2-trifluoro-ethoxy)-phenyl]-1H-pyridazin-4-one
CID 46209520
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 90298426
(2-Methyl-5-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211807
(2-Methyl-5-quinolin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211956
[5-(8-Fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212185
N-methyl-3-pyridin-4-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 56596227
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281449
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281538
N-methyl-3-pyridin-3-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 67124352

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610158) is N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN1C(=O)COc2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21.
What is the InChIKey of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DSPJADCQCZZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c1-30-18-10-13(7-8-19(18)34-12-20(30)32)29-22(33)15-11-28-31(21(15)23(24,25)26)17-6-2-5-16-14(17)4-3-9-27-16/h2-11H,12H2,1H3,(H,29,33).
What are the key properties of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 467.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).