2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate

C17H25F3N4O3 — CID 169113924

IUPAC2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2ccn(CCN(C)C)n2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C17H25F3N4O3/c1-12-4-5-14(13-6-7-23(21-13)9-8-22(2)3)24(10-12)15(25)16(26)27-11-17(18,19)20/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyWQEUSRJDFPUCKY-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.85
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169113924) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169113924
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2ccn(CCN(C)C)n2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C17H25F3N4O3/c1-12-4-5-14(13-6-7-23(21-13)9-8-22(2)3)24(10-12)15(25)16(26)27-11-17(18,19)20/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyWQEUSRJDFPUCKY-UHFFFAOYSA-N
XLogP1.85
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169113924) is 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate is CC1CCC(c2ccn(CCN(C)C)n2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is WQEUSRJDFPUCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c1-12-4-5-14(13-6-7-23(21-13)9-8-22(2)3)24(10-12)15(25)16(26)27-11-17(18,19)20/h6-7,12,14H,4-5,8-11H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 390.41 g/mol, XLogP of 1.85, 5 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-[2-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).