[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate

C16H10Cl2F3N3O5 — CID 5024646

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3N3O5/c1-7(29-15(26)8-4-11(17)13(18)22-6-8)14(25)23-12-3-2-9(24(27)28)5-10(12)16(19,20)21/h2-7H,1H3,(H,23,25)
InChIKeyZYWOVKQKKBKGHW-UHFFFAOYSA-N
MW452.17 g/mol
LogP4.50
Rot. Bonds5

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 5024646) has the molecular formula C16H10Cl2F3N3O5 and a molecular weight of 452.17 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
PubChem CID5024646
Molecular FormulaC16H10Cl2F3N3O5
Molecular Weight452.17 g/mol
Exact Mass450.99
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3N3O5/c1-7(29-15(26)8-4-11(17)13(18)22-6-8)14(25)23-12-3-2-9(24(27)28)5-10(12)16(19,20)21/h2-7H,1H3,(H,23,25)
InChIKeyZYWOVKQKKBKGHW-UHFFFAOYSA-N
XLogP4.50
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.17
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 98393706
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 40984932
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 41094039

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate (CID 5024646) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate is CC(OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is ZYWOVKQKKBKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3O5/c1-7(29-15(26)8-4-11(17)13(18)22-6-8)14(25)23-12-3-2-9(24(27)28)5-10(12)16(19,20)21/h2-7H,1H3,(H,23,25).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 452.17 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 5024646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).