4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C21H27F3N2O5 — CID 46540565

IUPAC4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCc1ccc(C(C)NC(=O)COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1C
InChIInChI=1S/C21H27F3N2O5/c1-13-4-5-17(10-14(13)2)15(3)25-18(27)11-30-19(28)16-6-8-26(9-7-16)20(29)31-12-21(22,23)24/h4-5,10,15-16H,6-9,11-12H2,1-3H3,(H,25,27)
InChIKeyMVAPBFRKEWDBND-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.43
Rot. Bonds6

About 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46540565) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46540565
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCc1ccc(C(C)NC(=O)COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1C
InChIInChI=1S/C21H27F3N2O5/c1-13-4-5-17(10-14(13)2)15(3)25-18(27)11-30-19(28)16-6-8-26(9-7-16)20(29)31-12-21(22,23)24/h4-5,10,15-16H,6-9,11-12H2,1-3H3,(H,25,27)
InChIKeyMVAPBFRKEWDBND-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924813
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24642549
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812420
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904361
ethyl 4-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932049
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681317
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718188
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 55375713

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46540565) is 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is Cc1ccc(C(C)NC(=O)COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1C.
What is the InChIKey of 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is MVAPBFRKEWDBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-13-4-5-17(10-14(13)2)15(3)25-18(27)11-30-19(28)16-6-8-26(9-7-16)20(29)31-12-21(22,23)24/h4-5,10,15-16H,6-9,11-12H2,1-3H3,(H,25,27).
What are the key properties of 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46540565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).