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

C23H24ClF6N3O6 — CID 175932501

IUPAC2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(2R,5S)-2-(2-ethylindazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCCn1cc2ccc([C@H]3CC[C@H](C)CN3C(=O)C(=O)OCC(F)(F)F)cc2n1.O=C(Cl)C(=O)OCC(F)(F)F
InChIInChI=1S/C19H22F3N3O3.C4H2ClF3O3/c1-3-24-10-14-6-5-13(8-15(14)23-24)16-7-4-12(2)9-25(16)17(26)18(27)28-11-19(20,21)22;5-2(9)3(10)11-1-4(6,7)8/h5-6,8,10,12,16H,3-4,7,9,11H2,1-2H3;1H2/t12-,16+;/m0./s1
InChIKeyIJDRKKXIKAKXSZ-CVHDTDHSSA-N
MW587.90 g/mol
LogP4.32
Rot. Bonds5

About 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

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 (PubChem CID 175932501) has the molecular formula C23H24ClF6N3O6 and a molecular weight of 587.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(2R,5S)-2-(2-ethylindazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID175932501
Molecular FormulaC23H24ClF6N3O6
Molecular Weight587.90 g/mol
Exact Mass587.13
IUPAC Name2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(2R,5S)-2-(2-ethylindazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCCn1cc2ccc([C@H]3CC[C@H](C)CN3C(=O)C(=O)OCC(F)(F)F)cc2n1.O=C(Cl)C(=O)OCC(F)(F)F
InChIInChI=1S/C19H22F3N3O3.C4H2ClF3O3/c1-3-24-10-14-6-5-13(8-15(14)23-24)16-7-4-12(2)9-25(16)17(26)18(27)28-11-19(20,21)22;5-2(9)3(10)11-1-4(6,7)8/h5-6,8,10,12,16H,3-4,7,9,11H2,1-2H3;1H2/t12-,16+;/m0./s1
InChIKeyIJDRKKXIKAKXSZ-CVHDTDHSSA-N
XLogP4.32
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.90
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
CID 169114017
2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
CID 169113074
methyl 2-[5-methyl-2-(2-methylindazol-6-yl)piperidin-1-yl]-2-oxoacetate
CID 171618681
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
2,2,2-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-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate
CID 169113552
2,2,2-trifluoroethyl 2-[2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114605
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
ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
CID 169115038
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc2ccc([C@H]3CC[C@H](C)CN3C(=O)C(=O)OCC(F)(F)F)cc2n1.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-[(2R,5S)-2-(2-ethylindazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is IJDRKKXIKAKXSZ-CVHDTDHSSA-N. The full InChI is InChI=1S/C19H22F3N3O3.C4H2ClF3O3/c1-3-24-10-14-6-5-13(8-15(14)23-24)16-7-4-12(2)9-25(16)17(26)18(27)28-11-19(20,21)22;5-2(9)3(10)11-1-4(6,7)8/h5-6,8,10,12,16H,3-4,7,9,11H2,1-2H3;1H2/t12-,16+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 587.90 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(2R,5S)-2-(2-ethylindazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 175932501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).