4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide

C23H18F3N5O3 — CID 175583328

IUPAC4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cccc(-c3ccon3)c2)nc1C(N)=O
InChIInChI=1S/C23H18F3N5O3/c1-12(14-7-15(23(24,25)26)10-16(27)8-14)18-11-20(32)31(29-21(18)22(28)33)17-4-2-3-13(9-17)19-5-6-34-30-19/h2-12H,27H2,1H3,(H2,28,33)
InChIKeyJXVHICULRUUASO-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.74
Rot. Bonds5

About 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 175583328) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
PubChem CID175583328
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cccc(-c3ccon3)c2)nc1C(N)=O
InChIInChI=1S/C23H18F3N5O3/c1-12(14-7-15(23(24,25)26)10-16(27)8-14)18-11-20(32)31(29-21(18)22(28)33)17-4-2-3-13(9-17)19-5-6-34-30-19/h2-12H,27H2,1H3,(H2,28,33)
InChIKeyJXVHICULRUUASO-UHFFFAOYSA-N
XLogP3.74
TPSA130.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 175455471
5-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 807878
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 178313131
2,6-difluoro-N-[3-(3-methylphenyl)-1,2-oxazol-5-yl]benzamide
CID 13035559
N-(3-phenyl-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide
CID 57612416
2-(2,6-difluorophenyl)-N-[4-(2-methylphenyl)-3-(1,2-oxazol-3-yl)phenyl]acetamide
CID 69287714
2-(4-fluorophenyl)-N-[4-(2-methylphenyl)-3-(1,2-oxazol-3-yl)phenyl]acetamide
CID 69322957
2-(2-fluorophenyl)-N-[4-(2-methylphenyl)-3-(1,2-oxazol-3-yl)phenyl]acetamide
CID 69322962
4,4,4-trifluoro-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide
CID 123827487
N-[4-amino-3-(1,2-oxazole-3-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155134241
N-[4-[4-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]prop-2-enamide
CID 166924886
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 167473389

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide (CID 175583328) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide is CC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cccc(-c3ccon3)c2)nc1C(N)=O.
What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is JXVHICULRUUASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-12(14-7-15(23(24,25)26)10-16(27)8-14)18-11-20(32)31(29-21(18)22(28)33)17-4-2-3-13(9-17)19-5-6-34-30-19/h2-12H,27H2,1H3,(H2,28,33).
What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175583328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).