2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate

C16H16F6N2O3 — CID 169113074

IUPAC2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2cncc(C(F)(F)F)c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C16H16F6N2O3/c1-9-2-3-12(10-4-11(6-23-5-10)16(20,21)22)24(7-9)13(25)14(26)27-8-15(17,18)19/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyGUUQDXHAYCJHNN-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.51
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 169113074) has the molecular formula C16H16F6N2O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
PubChem CID169113074
Molecular FormulaC16H16F6N2O3
Molecular Weight398.30 g/mol
Exact Mass398.11
IUPAC Name2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2cncc(C(F)(F)F)c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C16H16F6N2O3/c1-9-2-3-12(10-4-11(6-23-5-10)16(20,21)22)24(7-9)13(25)14(26)27-8-15(17,18)19/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyGUUQDXHAYCJHNN-UHFFFAOYSA-N
XLogP3.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114725
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-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-[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-[(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-[(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-[(2R,5S)-2-(5-methoxy-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169114502
5-[[2-[(2S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753284

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate (CID 169113074) is 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate is CC1CCC(c2cncc(C(F)(F)F)c2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is GUUQDXHAYCJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O3/c1-9-2-3-12(10-4-11(6-23-5-10)16(20,21)22)24(7-9)13(25)14(26)27-8-15(17,18)19/h4-6,9,12H,2-3,7-8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 398.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).