2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide

C21H18F3N3O3 — CID 56643059

IUPAC2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1nc(-c2ccc(OC(F)(F)F)cc2)ccc1=O)NCCc1ccccc1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-8-6-16(7-9-17)18-10-11-20(29)27(26-18)14-19(28)25-13-12-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,25,28)
InChIKeyLJZKKTYAYHJBFQ-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.17
Rot. Bonds7

About 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide

2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 56643059) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID56643059
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1nc(-c2ccc(OC(F)(F)F)cc2)ccc1=O)NCCc1ccccc1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-8-6-16(7-9-17)18-10-11-20(29)27(26-18)14-19(28)25-13-12-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,25,28)
InChIKeyLJZKKTYAYHJBFQ-UHFFFAOYSA-N
XLogP3.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl-6-(4-methoxyphenyl)pyridazin-3-one
CID 6472426
(Z)-3-(2-Methoxy-phenyl)-N-[1-methyl-2-phenyl-eth-(E)-ylidene-hydrazinocarbonylmethyl]-acrylamide
CID 9698992
2-Methyl-6-(4-piperidin-4-yloxyphenyl)pyridazin-3-one
CID 57390842
2-[3-(3-Methoxy-phenyl)-6-oxo-6H-pyridazin-1-yl]-N-(3-methoxy-propyl)-acetamide
CID 3224474
2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3231509
2-benzyl-6-(4-methoxystyryl)-3(2H)-pyridazinone
CID 5707547
(2E)-3-(4-Methoxyphenyl)-N-({N'-[(E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}methyl)prop-2-enamide
CID 9680671
2-(4-(trifluoromethoxy)benzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484686
2-(2-(trifluoromethoxy)benzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484687
(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]prop-2-enamide
CID 6060955
3-(4-Methoxy-phenyl)-N-(1-phenyl-propylidene-hydrazinocarbonylmethyl)-acrylamide
CID 5937436
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl]-N-(2-phenylethyl)acetamide
CID 4993789

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide (CID 56643059) is 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide is O=C(Cn1nc(-c2ccc(OC(F)(F)F)cc2)ccc1=O)NCCc1ccccc1.
What is the InChIKey of 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is LJZKKTYAYHJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-8-6-16(7-9-17)18-10-11-20(29)27(26-18)14-19(28)25-13-12-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,25,28).
What are the key properties of 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide?
2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 417.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 56643059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).