1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone

C16H23F3N2O3 — CID 166244968

IUPAC1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C(C)CN(C(=O)C23CC(C(F)(F)F)(C2)C3)CC1C
InChIInChI=1S/C16H23F3N2O3/c1-10-4-20(5-11(2)21(10)12(22)6-24-3)13(23)14-7-15(8-14,9-14)16(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyRXTIJPYZIMGKDO-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.81
Rot. Bonds3

About 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone

1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 166244968) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID166244968
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C(C)CN(C(=O)C23CC(C(F)(F)F)(C2)C3)CC1C
InChIInChI=1S/C16H23F3N2O3/c1-10-4-20(5-11(2)21(10)12(22)6-24-3)13(23)14-7-15(8-14,9-14)16(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyRXTIJPYZIMGKDO-UHFFFAOYSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone (CID 166244968) is 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1C(C)CN(C(=O)C23CC(C(F)(F)F)(C2)C3)CC1C.
What is the InChIKey of 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is RXTIJPYZIMGKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-10-4-20(5-11(2)21(10)12(22)6-24-3)13(23)14-7-15(8-14,9-14)16(17,18)19/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone?
1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 348.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 166244968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).