[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C21H21F5N4O3S — CID 118013254

IUPAC[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)CC1c1ccc(F)cc1F
InChIInChI=1S/C21H21F5N4O3S/c22-14-1-2-15(16(23)9-14)17-12-29(19-11-27-18(10-28-19)21(24,25)26)5-6-30(17)20(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,17H,3-8,12H2
InChIKeyWBANEANCERSZHP-UHFFFAOYSA-N
MW504.48 g/mol
LogP2.99
Rot. Bonds3

About [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013254) has the molecular formula C21H21F5N4O3S and a molecular weight of 504.48 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013254
Molecular FormulaC21H21F5N4O3S
Molecular Weight504.48 g/mol
Exact Mass504.13
IUPAC Name[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)CC1c1ccc(F)cc1F
InChIInChI=1S/C21H21F5N4O3S/c22-14-1-2-15(16(23)9-14)17-12-29(19-11-27-18(10-28-19)21(24,25)26)5-6-30(17)20(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,17H,3-8,12H2
InChIKeyWBANEANCERSZHP-UHFFFAOYSA-N
XLogP2.99
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013254) is [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)CC1c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is WBANEANCERSZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O3S/c22-14-1-2-15(16(23)9-14)17-12-29(19-11-27-18(10-28-19)21(24,25)26)5-6-30(17)20(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,17H,3-8,12H2.
What are the key properties of [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 504.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).