1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one

C17H16F3N3O4S — CID 8574220

IUPAC1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1ccccc1=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-12-4-5-13(17(20)16(12)19)28(26,27)23-9-7-21(8-10-23)15(25)11-22-6-2-1-3-14(22)24/h1-6H,7-11H2
InChIKeyCEBFAARNGPVQKT-UHFFFAOYSA-N
MW415.39 g/mol
LogP0.80
Rot. Bonds4

About 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one

1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one (PubChem CID 8574220) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one
PubChem CID8574220
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1ccccc1=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-12-4-5-13(17(20)16(12)19)28(26,27)23-9-7-21(8-10-23)15(25)11-22-6-2-1-3-14(22)24/h1-6H,7-11H2
InChIKeyCEBFAARNGPVQKT-UHFFFAOYSA-N
XLogP0.80
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one (CID 8574220) is 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one is O=C(Cn1ccccc1=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one?
The InChIKey is CEBFAARNGPVQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c18-12-4-5-13(17(20)16(12)19)28(26,27)23-9-7-21(8-10-23)15(25)11-22-6-2-1-3-14(22)24/h1-6H,7-11H2.
What are the key properties of 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one?
1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one has a molecular weight of 415.39 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 8574220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).