[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C19H13ClF3N3O4 — CID 55417837

IUPAC[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H13ClF3N3O4/c1-9(16(27)24-14-7-6-10(20)8-13(14)19(21,22)23)30-18(29)15-11-4-2-3-5-12(11)17(28)26-25-15/h2-9H,1H3,(H,24,27)(H,26,28)
InChIKeyIONRTNPDTCORGT-UHFFFAOYSA-N
MW439.78 g/mol
LogP3.78
Rot. Bonds4

About [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 55417837) has the molecular formula C19H13ClF3N3O4 and a molecular weight of 439.78 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID55417837
Molecular FormulaC19H13ClF3N3O4
Molecular Weight439.78 g/mol
Exact Mass439.05
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H13ClF3N3O4/c1-9(16(27)24-14-7-6-10(20)8-13(14)19(21,22)23)30-18(29)15-11-4-2-3-5-12(11)17(28)26-25-15/h2-9H,1H3,(H,24,27)(H,26,28)
InChIKeyIONRTNPDTCORGT-UHFFFAOYSA-N
XLogP3.78
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540458
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55420130
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 42889391

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 55417837) is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is CC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is IONRTNPDTCORGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4/c1-9(16(27)24-14-7-6-10(20)8-13(14)19(21,22)23)30-18(29)15-11-4-2-3-5-12(11)17(28)26-25-15/h2-9H,1H3,(H,24,27)(H,26,28).
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 439.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 55417837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).