2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate

C18H20F3N3O3 — CID 169114017

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccc3nn(C)cc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O3/c1-11-3-6-15(12-4-5-14-13(7-12)9-23(2)22-14)24(8-11)16(25)17(26)27-10-18(19,20)21/h4-5,7,9,11,15H,3,6,8,10H2,1-2H3/t11-,15+/m0/s1
InChIKeyVKHMNBZBYVHZQS-XHDPSFHLSA-N
MW383.37 g/mol
LogP2.98
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169114017) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID169114017
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccc3nn(C)cc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O3/c1-11-3-6-15(12-4-5-14-13(7-12)9-23(2)22-14)24(8-11)16(25)17(26)27-10-18(19,20)21/h4-5,7,9,11,15H,3,6,8,10H2,1-2H3/t11-,15+/m0/s1
InChIKeyVKHMNBZBYVHZQS-XHDPSFHLSA-N
XLogP2.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate (CID 169114017) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](c2ccc3nn(C)cc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is VKHMNBZBYVHZQS-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-11-3-6-15(12-4-5-14-13(7-12)9-23(2)22-14)24(8-11)16(25)17(26)27-10-18(19,20)21/h4-5,7,9,11,15H,3,6,8,10H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 383.37 g/mol, XLogP of 2.98, 2 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)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).