4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C17H18ClF3N2O5 — CID 46681359

IUPAC4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF3N2O5/c18-12-1-3-13(4-2-12)22-14(24)9-27-15(25)11-5-7-23(8-6-11)16(26)28-10-17(19,20)21/h1-4,11H,5-10H2,(H,22,24)
InChIKeyDTXFEHSCVHZNCY-UHFFFAOYSA-N
MW422.79 g/mol
LogP3.23
Rot. Bonds5

About 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46681359) has the molecular formula C17H18ClF3N2O5 and a molecular weight of 422.79 g/mol. Its IUPAC name is 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46681359
Molecular FormulaC17H18ClF3N2O5
Molecular Weight422.79 g/mol
Exact Mass422.09
IUPAC Name4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF3N2O5/c18-12-1-3-13(4-2-12)22-14(24)9-27-15(25)11-5-7-23(8-6-11)16(26)28-10-17(19,20)21/h1-4,11H,5-10H2,(H,22,24)
InChIKeyDTXFEHSCVHZNCY-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681317
2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 18132716
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18272318
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 32695486
4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46540565
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3376009
4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46680850

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46681359) is 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is O=C(COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is DTXFEHSCVHZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O5/c18-12-1-3-13(4-2-12)22-14(24)9-27-15(25)11-5-7-23(8-6-11)16(26)28-10-17(19,20)21/h1-4,11H,5-10H2,(H,22,24).
What are the key properties of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 422.79 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46681359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).