4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate

C18H11F3N3O4- — CID 2379329

IUPAC4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)12-7-3-4-8-13(12)22-14(25)9-24-16(26)11-6-2-1-5-10(11)15(23-24)17(27)28/h1-8H,9H2,(H,22,25)(H,27,28)/p-1
InChIKeyWDUJLGHSCXPWBC-UHFFFAOYSA-M
MW390.30 g/mol
LogP1.42
Rot. Bonds4

About 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate

4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate (PubChem CID 2379329) has the molecular formula C18H11F3N3O4- and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
PubChem CID2379329
Molecular FormulaC18H11F3N3O4-
Molecular Weight390.30 g/mol
Exact Mass390.07
IUPAC Name4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)12-7-3-4-8-13(12)22-14(25)9-24-16(26)11-6-2-1-5-10(11)15(23-24)17(27)28/h1-8H,9H2,(H,22,25)(H,27,28)/p-1
InChIKeyWDUJLGHSCXPWBC-UHFFFAOYSA-M
XLogP1.42
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53137099
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2390214
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2689870
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5236251
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylate
CID 2387555
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate?
The IUPAC name of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate (CID 2379329) is 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate?
The canonical SMILES for 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate is O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate?
The InChIKey is WDUJLGHSCXPWBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F3N3O4/c19-18(20,21)12-7-3-4-8-13(12)22-14(25)9-24-16(26)11-6-2-1-5-10(11)15(23-24)17(27)28/h1-8H,9H2,(H,22,25)(H,27,28)/p-1.
What are the key properties of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate?
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate has a molecular weight of 390.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate is sourced from PubChem (CID 2379329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).