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

C21H22F3N3O3S — CID 118013251

IUPAC[2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F3N3O3S/c22-16-2-4-20(25-12-16)26-7-8-27(21(28)14-5-9-31(29,30)10-6-14)19(13-26)15-1-3-17(23)18(24)11-15/h1-4,11-12,14,19H,5-10,13H2
InChIKeyUOGDPSJQXZGRGE-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.71
Rot. Bonds3

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

[2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013251) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013251
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name[2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F3N3O3S/c22-16-2-4-20(25-12-16)26-7-8-27(21(28)14-5-9-31(29,30)10-6-14)19(13-26)15-1-3-17(23)18(24)11-15/h1-4,11-12,14,19H,5-10,13H2
InChIKeyUOGDPSJQXZGRGE-UHFFFAOYSA-N
XLogP2.71
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013251) is [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)CC1c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is UOGDPSJQXZGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c22-16-2-4-20(25-12-16)26-7-8-27(21(28)14-5-9-31(29,30)10-6-14)19(13-26)15-1-3-17(23)18(24)11-15/h1-4,11-12,14,19H,5-10,13H2.
What are the key properties of [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 453.49 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).