2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid

C19H14F3N3O4 — CID 15713959

IUPAC2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)11-4-3-5-12(8-11)23-16(26)10-25-18(29)14-7-2-1-6-13(14)15(24-25)9-17(27)28/h1-8H,9-10H2,(H,23,26)(H,27,28)
InChIKeyTVFSNNWYDVKQPM-UHFFFAOYSA-N
MW405.33 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid (PubChem CID 15713959) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid
PubChem CID15713959
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)11-4-3-5-12(8-11)23-16(26)10-25-18(29)14-7-2-1-6-13(14)15(24-25)9-17(27)28/h1-8H,9-10H2,(H,23,26)(H,27,28)
InChIKeyTVFSNNWYDVKQPM-UHFFFAOYSA-N
XLogP2.68
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid (CID 15713959) is 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
The InChIKey is TVFSNNWYDVKQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c20-19(21,22)11-4-3-5-12(8-11)23-16(26)10-25-18(29)14-7-2-1-6-13(14)15(24-25)9-17(27)28/h1-8H,9-10H2,(H,23,26)(H,27,28).
What are the key properties of 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid has a molecular weight of 405.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 15713959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).