2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

C18H17F3N4O3 — CID 53056528

IUPAC2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1nc(C)c2c(C)onc2c1=O
InChIInChI=1S/C18H17F3N4O3/c1-4-13(16(26)22-12-7-5-6-11(8-12)18(19,20)21)25-17(27)15-14(9(2)23-25)10(3)28-24-15/h5-8,13H,4H2,1-3H3,(H,22,26)
InChIKeyCBCYACPPMOCFTO-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.61
Rot. Bonds4

About 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 53056528) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID53056528
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1nc(C)c2c(C)onc2c1=O
InChIInChI=1S/C18H17F3N4O3/c1-4-13(16(26)22-12-7-5-6-11(8-12)18(19,20)21)25-17(27)15-14(9(2)23-25)10(3)28-24-15/h5-8,13H,4H2,1-3H3,(H,22,26)
InChIKeyCBCYACPPMOCFTO-UHFFFAOYSA-N
XLogP3.61
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 53056570
(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide
CID 95064912
(2S)-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92751506
(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-ethyl-N-(3-methylphenyl)butanamide
CID 95064934
6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 102560996
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 53056473
(2R)-N-(3,4-dimethoxyphenyl)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
CID 95064964
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 46301245
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-methylphenyl)acetamide
CID 53056535
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146088445
N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514128
ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate
CID 95074986

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 53056528) is 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is CCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1nc(C)c2c(C)onc2c1=O.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is CBCYACPPMOCFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-4-13(16(26)22-12-7-5-6-11(8-12)18(19,20)21)25-17(27)15-14(9(2)23-25)10(3)28-24-15/h5-8,13H,4H2,1-3H3,(H,22,26).
What are the key properties of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 394.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 53056528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).