2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate

C17H21F3N2O4 — CID 169114725

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCOc1ncc([C@H]2CC[C@H](C)CN2C(=O)C(=O)OCC(F)(F)F)cc1C
InChIInChI=1S/C17H21F3N2O4/c1-10-4-5-13(12-6-11(2)14(25-3)21-7-12)22(8-10)15(23)16(24)26-9-17(18,19)20/h6-7,10,13H,4-5,8-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyHXWOJZAOHOOTKP-GXFFZTMASA-N
MW374.36 g/mol
LogP2.80
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114725) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114725
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCOc1ncc([C@H]2CC[C@H](C)CN2C(=O)C(=O)OCC(F)(F)F)cc1C
InChIInChI=1S/C17H21F3N2O4/c1-10-4-5-13(12-6-11(2)14(25-3)21-7-12)22(8-10)15(23)16(24)26-9-17(18,19)20/h6-7,10,13H,4-5,8-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyHXWOJZAOHOOTKP-GXFFZTMASA-N
XLogP2.80
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
CID 169113074
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
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-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114001
2,2,2-trifluoroethyl 2-[2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114605
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-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114902
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-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114766
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate
CID 165027889
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114725) is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate is COc1ncc([C@H]2CC[C@H](C)CN2C(=O)C(=O)OCC(F)(F)F)cc1C.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is HXWOJZAOHOOTKP-GXFFZTMASA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-10-4-5-13(12-6-11(2)14(25-3)21-7-12)22(8-10)15(23)16(24)26-9-17(18,19)20/h6-7,10,13H,4-5,8-9H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 374.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).