1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C16H20F3N3O4S — CID 43058566

IUPAC1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20F3N3O4S/c17-16(18,19)13-2-1-4-22(15(13)24)10-14(23)21-7-5-20(6-8-21)12-3-9-27(25,26)11-12/h1-2,4,12H,3,5-11H2
InChIKeyDDDJVWLIUVVUGX-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.20
Rot. Bonds3

About 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 43058566) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID43058566
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20F3N3O4S/c17-16(18,19)13-2-1-4-22(15(13)24)10-14(23)21-7-5-20(6-8-21)12-3-9-27(25,26)11-12/h1-2,4,12H,3,5-11H2
InChIKeyDDDJVWLIUVVUGX-UHFFFAOYSA-N
XLogP0.20
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 43058566) is 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is DDDJVWLIUVVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c17-16(18,19)13-2-1-4-22(15(13)24)10-14(23)21-7-5-20(6-8-21)12-3-9-27(25,26)11-12/h1-2,4,12H,3,5-11H2.
What are the key properties of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 407.41 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 43058566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).