[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C21H27F3N2O4 — CID 42543833

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H27F3N2O4/c1-4-20(2,3)25-17(27)13-30-19(29)15-9-11-26(12-10-15)18(28)14-5-7-16(8-6-14)21(22,23)24/h5-8,15H,4,9-13H2,1-3H3,(H,25,27)
InChIKeyPCLLGHWSQIESHH-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.41
Rot. Bonds6

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 42543833) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID42543833
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H27F3N2O4/c1-4-20(2,3)25-17(27)13-30-19(29)15-9-11-26(12-10-15)18(28)14-5-7-16(8-6-14)21(22,23)24/h5-8,15H,4,9-13H2,1-3H3,(H,25,27)
InChIKeyPCLLGHWSQIESHH-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543525
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508382
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543426
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360135
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543434
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590
N-[2-(tert-butylamino)-2-oxoethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 25471747
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
N-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 17440941

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 42543833) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCC(C)(C)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is PCLLGHWSQIESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-4-20(2,3)25-17(27)13-30-19(29)15-9-11-26(12-10-15)18(28)14-5-7-16(8-6-14)21(22,23)24/h5-8,15H,4,9-13H2,1-3H3,(H,25,27).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42543833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).