[2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C21H22F3N3O3 — CID 9103834

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-14-2-5-17(6-3-14)26-19(28)13-30-20(29)15-8-10-27(11-9-15)18-7-4-16(12-25-18)21(22,23)24/h2-7,12,15H,8-11,13H2,1H3,(H,26,28)
InChIKeyBKWFHFSKCFAMMY-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.81
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 9103834) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID9103834
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-14-2-5-17(6-3-14)26-19(28)13-30-20(29)15-8-10-27(11-9-15)18-7-4-16(12-25-18)21(22,23)24/h2-7,12,15H,8-11,13H2,1H3,(H,26,28)
InChIKeyBKWFHFSKCFAMMY-UHFFFAOYSA-N
XLogP3.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(5-methylpyridin-2-yl)amino]-N-pentanoylalaninate
CID 659845
N-(4-(Trifluoromethyl)phenyl)-1-(3-(trifluoromethyl)-pyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11338988
1-ethyl-N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 90409532
N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 4840613
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 4844627
[2-(Benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9104642
N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 11281498
[2-[(3-Chlorophenyl)methylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16278902
[2-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16280028
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285164
[2-[1-(4-Bromophenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16343774

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 9103834) is [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is BKWFHFSKCFAMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-14-2-5-17(6-3-14)26-19(28)13-30-20(29)15-8-10-27(11-9-15)18-7-4-16(12-25-18)21(22,23)24/h2-7,12,15H,8-11,13H2,1H3,(H,26,28).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 9103834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).