[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C19H19F3N2O4 — CID 46514148

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(OCC(F)(F)F)nc2)c1
InChIInChI=1S/C19H19F3N2O4/c1-11-4-5-12(2)15(8-11)24-17(25)13(3)28-18(26)14-6-7-16(23-9-14)27-10-19(20,21)22/h4-9,13H,10H2,1-3H3,(H,24,25)
InChIKeyCBQDNRQYOXNADQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.82
Rot. Bonds6

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 46514148) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID46514148
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(OCC(F)(F)F)nc2)c1
InChIInChI=1S/C19H19F3N2O4/c1-11-4-5-12(2)15(8-11)24-17(25)13(3)28-18(26)14-6-7-16(23-9-14)27-10-19(20,21)22/h4-9,13H,10H2,1-3H3,(H,24,25)
InChIKeyCBQDNRQYOXNADQ-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 51934673
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696945
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172449
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 5017132

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 46514148) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(OCC(F)(F)F)nc2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is CBQDNRQYOXNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-11-4-5-12(2)15(8-11)24-17(25)13(3)28-18(26)14-6-7-16(23-9-14)27-10-19(20,21)22/h4-9,13H,10H2,1-3H3,(H,24,25).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 46514148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).