1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C21H24F3N3O2 — CID 86892316

IUPAC1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC1(C)CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CCN1Cc1ccccc1
InChIInChI=1S/C21H24F3N3O2/c1-20(2)15-25(10-11-27(20)12-16-6-4-3-5-7-16)19(29)14-26-13-17(21(22,23)24)8-9-18(26)28/h3-9,13H,10-12,14-15H2,1-2H3
InChIKeyMLYMVWFVPAKYIL-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.99
Rot. Bonds4

About 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 86892316) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID86892316
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC1(C)CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CCN1Cc1ccccc1
InChIInChI=1S/C21H24F3N3O2/c1-20(2)15-25(10-11-27(20)12-16-6-4-3-5-7-16)19(29)14-26-13-17(21(22,23)24)8-9-18(26)28/h3-9,13H,10-12,14-15H2,1-2H3
InChIKeyMLYMVWFVPAKYIL-UHFFFAOYSA-N
XLogP2.99
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 86892316) is 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CC1(C)CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CCN1Cc1ccccc1.
What is the InChIKey of 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is MLYMVWFVPAKYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-20(2)15-25(10-11-27(20)12-16-6-4-3-5-7-16)19(29)14-26-13-17(21(22,23)24)8-9-18(26)28/h3-9,13H,10-12,14-15H2,1-2H3.
What are the key properties of 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 407.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 86892316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).