2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate

C20H19ClF7NO6 — CID 175932562

IUPAC2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CCC(c2cccc(F)c2)N(C(=O)C(=O)OCC(F)(F)F)C1.O=C(Cl)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H17F4NO3.C4H2ClF3O3/c1-10-5-6-13(11-3-2-4-12(17)7-11)21(8-10)14(22)15(23)24-9-16(18,19)20;5-2(9)3(10)11-1-4(6,7)8/h2-4,7,10,13H,5-6,8-9H2,1H3;1H2/t10-,13?;/m0./s1
InChIKeyJWIRTQHNPKUSFZ-WPYJPOKUSA-N
MW537.81 g/mol
LogP4.09
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 175932562) has the molecular formula C20H19ClF7NO6 and a molecular weight of 537.81 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID175932562
Molecular FormulaC20H19ClF7NO6
Molecular Weight537.81 g/mol
Exact Mass537.08
IUPAC Name2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CCC(c2cccc(F)c2)N(C(=O)C(=O)OCC(F)(F)F)C1.O=C(Cl)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H17F4NO3.C4H2ClF3O3/c1-10-5-6-13(11-3-2-4-12(17)7-11)21(8-10)14(22)15(23)24-9-16(18,19)20;5-2(9)3(10)11-1-4(6,7)8/h2-4,7,10,13H,5-6,8-9H2,1H3;1H2/t10-,13?;/m0./s1
InChIKeyJWIRTQHNPKUSFZ-WPYJPOKUSA-N
XLogP4.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(2R,5S)-2-(2-ethylindazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 175932501
2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
CID 169113074
2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114001
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
CID 169114017
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114725
2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
CID 175932517
2,2,2-trifluoroethyl 2-[2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114605
2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169113310
2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114902
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114766
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119329380

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate (CID 175932562) is 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate is C[C@H]1CCC(c2cccc(F)c2)N(C(=O)C(=O)OCC(F)(F)F)C1.O=C(Cl)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is JWIRTQHNPKUSFZ-WPYJPOKUSA-N. The full InChI is InChI=1S/C16H17F4NO3.C4H2ClF3O3/c1-10-5-6-13(11-3-2-4-12(17)7-11)21(8-10)14(22)15(23)24-9-16(18,19)20;5-2(9)3(10)11-1-4(6,7)8/h2-4,7,10,13H,5-6,8-9H2,1H3;1H2/t10-,13?;/m0./s1.
What are the key properties of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 537.81 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 175932562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).