[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C22H22F5N3O3S — CID 118013250

IUPAC[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1c1cccc(F)c1F
InChIInChI=1S/C22H22F5N3O3S/c23-17-3-1-2-16(20(17)24)18-13-29(19-5-4-15(12-28-19)22(25,26)27)8-9-30(18)21(31)14-6-10-34(32,33)11-7-14/h1-5,12,14,18H,6-11,13H2
InChIKeyKMCDFMRINCGIDQ-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.59
Rot. Bonds3

About [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013250) has the molecular formula C22H22F5N3O3S and a molecular weight of 503.49 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013250
Molecular FormulaC22H22F5N3O3S
Molecular Weight503.49 g/mol
Exact Mass503.13
IUPAC Name[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1c1cccc(F)c1F
InChIInChI=1S/C22H22F5N3O3S/c23-17-3-1-2-16(20(17)24)18-13-29(19-5-4-15(12-28-19)22(25,26)27)8-9-30(18)21(31)14-6-10-34(32,33)11-7-14/h1-5,12,14,18H,6-11,13H2
InChIKeyKMCDFMRINCGIDQ-UHFFFAOYSA-N
XLogP3.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]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-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013250) is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1c1cccc(F)c1F.
What is the InChIKey of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is KMCDFMRINCGIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3S/c23-17-3-1-2-16(20(17)24)18-13-29(19-5-4-15(12-28-19)22(25,26)27)8-9-30(18)21(31)14-6-10-34(32,33)11-7-14/h1-5,12,14,18H,6-11,13H2.
What are the key properties of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 503.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).