[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C17H20F3NO3 — CID 4136474

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-11-4-3-5-12(2)21(11)15(22)10-24-16(23)13-6-8-14(9-7-13)17(18,19)20/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyDHNKXRDZDNTROK-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.65
Rot. Bonds3

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 4136474) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID4136474
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-11-4-3-5-12(2)21(11)15(22)10-24-16(23)13-6-8-14(9-7-13)17(18,19)20/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyDHNKXRDZDNTROK-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 4136474) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is CC1CCCC(C)N1C(=O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is DHNKXRDZDNTROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11-4-3-5-12(2)21(11)15(22)10-24-16(23)13-6-8-14(9-7-13)17(18,19)20/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 343.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 4136474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).