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

C21H22F4N4O3S — CID 118013240

IUPAC(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccccc1F
InChIInChI=1S/C21H22F4N4O3S/c22-17-4-2-1-3-16(17)18-13-28(20-26-11-15(12-27-20)21(23,24)25)7-8-29(18)19(30)14-5-9-33(31,32)10-6-14/h1-4,11-12,14,18H,5-10,13H2
InChIKeyMKXIIFHJPBRZOJ-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.85
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 118013240) has the molecular formula C21H22F4N4O3S and a molecular weight of 486.49 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID118013240
Molecular FormulaC21H22F4N4O3S
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccccc1F
InChIInChI=1S/C21H22F4N4O3S/c22-17-4-2-1-3-16(17)18-13-28(20-26-11-15(12-27-20)21(23,24)25)7-8-29(18)19(30)14-5-9-33(31,32)10-6-14/h1-4,11-12,14,18H,5-10,13H2
InChIKeyMKXIIFHJPBRZOJ-UHFFFAOYSA-N
XLogP2.85
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.85
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
[2-(2,3-Difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013222
[(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
[(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 (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 118013240) is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccccc1F.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is MKXIIFHJPBRZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3S/c22-17-4-2-1-3-16(17)18-13-28(20-26-11-15(12-27-20)21(23,24)25)7-8-29(18)19(30)14-5-9-33(31,32)10-6-14/h1-4,11-12,14,18H,5-10,13H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 486.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).