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

C24H21F3N4O4 — CID 53056473

IUPAC2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C24H21F3N4O4/c1-4-18(22(32)28-17-8-6-5-7-16(17)24(25,26)27)31-23(33)21-19(13(2)35-30-21)20(29-31)14-9-11-15(34-3)12-10-14/h5-12,18H,4H2,1-3H3,(H,28,32)
InChIKeyIYDFMPQKCSEOSC-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.98
Rot. Bonds6

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

2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 53056473) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID53056473
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C24H21F3N4O4/c1-4-18(22(32)28-17-8-6-5-7-16(17)24(25,26)27)31-23(33)21-19(13(2)35-30-21)20(29-31)14-9-11-15(34-3)12-10-14/h5-12,18H,4H2,1-3H3,(H,28,32)
InChIKeyIYDFMPQKCSEOSC-UHFFFAOYSA-N
XLogP4.98
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
CID 95064890
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 53056478
N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
CID 53056439
N-(5-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
CID 53056360
(2R)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064859
(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064860
N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetamide
CID 53056458
N-(2-chlorophenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056375
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 53056462
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 53056528
(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
CID 95064775
(2R)-N-(2,6-diethylphenyl)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
CID 95064923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide (CID 53056473) is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide is CCC(C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is IYDFMPQKCSEOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-4-18(22(32)28-17-8-6-5-7-16(17)24(25,26)27)31-23(33)21-19(13(2)35-30-21)20(29-31)14-9-11-15(34-3)12-10-14/h5-12,18H,4H2,1-3H3,(H,28,32).
What are the key properties of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 486.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 53056473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).