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

C21H22F3N3O3S — CID 118013247

IUPAC[2-(2,3-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)CC1c1cccc(F)c1F
InChIInChI=1S/C21H22F3N3O3S/c22-15-4-5-19(25-12-15)26-8-9-27(21(28)14-6-10-31(29,30)11-7-14)18(13-26)16-2-1-3-17(23)20(16)24/h1-5,12,14,18H,6-11,13H2
InChIKeyCKBRKZGAVYKSQO-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.71
Rot. Bonds3

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

[2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013247) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013247
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name[2-(2,3-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)CC1c1cccc(F)c1F
InChIInChI=1S/C21H22F3N3O3S/c22-15-4-5-19(25-12-15)26-8-9-27(21(28)14-6-10-31(29,30)11-7-14)18(13-26)16-2-1-3-17(23)20(16)24/h1-5,12,14,18H,6-11,13H2
InChIKeyCKBRKZGAVYKSQO-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-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013247) is [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(2,3-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)CC1c1cccc(F)c1F.
What is the InChIKey of [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is CKBRKZGAVYKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c22-15-4-5-19(25-12-15)26-8-9-27(21(28)14-6-10-31(29,30)11-7-14)18(13-26)16-2-1-3-17(23)20(16)24/h1-5,12,14,18H,6-11,13H2.
What are the key properties of [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(2,3-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-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).