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

C21H21F5N4O3S — CID 118013222

IUPAC[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cccc(F)c1F
InChIInChI=1S/C21H21F5N4O3S/c22-16-3-1-2-15(18(16)23)17-12-29(20-27-10-14(11-28-20)21(24,25)26)6-7-30(17)19(31)13-4-8-34(32,33)9-5-13/h1-3,10-11,13,17H,4-9,12H2
InChIKeyLECHIXBMMWVSBC-UHFFFAOYSA-N
MW504.48 g/mol
LogP2.99
Rot. Bonds3

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

[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013222) has the molecular formula C21H21F5N4O3S and a molecular weight of 504.48 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013222
Molecular FormulaC21H21F5N4O3S
Molecular Weight504.48 g/mol
Exact Mass504.13
IUPAC Name[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cccc(F)c1F
InChIInChI=1S/C21H21F5N4O3S/c22-16-3-1-2-15(18(16)23)17-12-29(20-27-10-14(11-28-20)21(24,25)26)6-7-30(17)19(31)13-4-8-34(32,33)9-5-13/h1-3,10-11,13,17H,4-9,12H2
InChIKeyLECHIXBMMWVSBC-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

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Related Compounds

1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 155559146
2-amino-N-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide
CID 68106236
[(2R)-2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013223
(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118013232
(1,1-dioxothian-4-yl)-[(2R)-2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118013235
[2-(2,4-Difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013236
(1,1-Dioxothian-4-yl)-[2-(3-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
CID 118013237
[2-(2,3-Difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013238
(1,1-Dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118013240
[(2R)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013241
(1,1-Dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013242
(1,1-Dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118013244

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013222) is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1cccc(F)c1F.
What is the InChIKey of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is LECHIXBMMWVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O3S/c22-16-3-1-2-15(18(16)23)17-12-29(20-27-10-14(11-28-20)21(24,25)26)6-7-30(17)19(31)13-4-8-34(32,33)9-5-13/h1-3,10-11,13,17H,4-9,12H2.
What are the key properties of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-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-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).