[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C21H15ClF3N3O4 — CID 29313714

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H15ClF3N3O4/c22-14-6-7-16(15(10-14)21(23,24)25)26-18(29)12-32-20(31)17-8-9-19(30)28(27-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,26,29)
InChIKeyVHTSMJIPGDSHPD-UHFFFAOYSA-N
MW465.82 g/mol
LogP3.76
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 29313714) has the molecular formula C21H15ClF3N3O4 and a molecular weight of 465.82 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID29313714
Molecular FormulaC21H15ClF3N3O4
Molecular Weight465.82 g/mol
Exact Mass465.07
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H15ClF3N3O4/c22-14-6-7-16(15(10-14)21(23,24)25)26-18(29)12-32-20(31)17-8-9-19(30)28(27-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,26,29)
InChIKeyVHTSMJIPGDSHPD-UHFFFAOYSA-N
XLogP3.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55463162
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29244219

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 29313714) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is VHTSMJIPGDSHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O4/c22-14-6-7-16(15(10-14)21(23,24)25)26-18(29)12-32-20(31)17-8-9-19(30)28(27-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,26,29).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 465.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 29313714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).