[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C22H27F3N2O4 — CID 55508382

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3N2O4/c1-4-26(13-15(2)3)19(28)14-31-21(30)17-9-11-27(12-10-17)20(29)16-5-7-18(8-6-16)22(23,24)25/h5-8,17H,2,4,9-14H2,1,3H3
InChIKeySFJDUSQGTRLFSZ-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.53
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 55508382) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID55508382
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3N2O4/c1-4-26(13-15(2)3)19(28)14-31-21(30)17-9-11-27(12-10-17)20(29)16-5-7-18(8-6-16)22(23,24)25/h5-8,17H,2,4,9-14H2,1,3H3
InChIKeySFJDUSQGTRLFSZ-UHFFFAOYSA-N
XLogP3.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55475565
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543833
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 55311954
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543525
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309412
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460150
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543426
N-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55486323

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 55508382) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is SFJDUSQGTRLFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-4-26(13-15(2)3)19(28)14-31-21(30)17-9-11-27(12-10-17)20(29)16-5-7-18(8-6-16)22(23,24)25/h5-8,17H,2,4,9-14H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55508382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).