3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

C21H21F6N3O4S — CID 129198201

IUPAC3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=C(Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H21F6N3O4S/c22-20(23,24)7-1-2-17-28-16(14-3-5-15(6-4-14)21(25,26)27)12-18(31)30(17)13-19(32)29-8-10-35(33,34)11-9-29/h3-6,12H,1-2,7-11,13H2
InChIKeyXTAPTZITHDQIPK-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.07
Rot. Bonds6

About 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 129198201) has the molecular formula C21H21F6N3O4S and a molecular weight of 525.47 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID129198201
Molecular FormulaC21H21F6N3O4S
Molecular Weight525.47 g/mol
Exact Mass525.12
IUPAC Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=C(Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H21F6N3O4S/c22-20(23,24)7-1-2-17-28-16(14-3-5-15(6-4-14)21(25,26)27)12-18(31)30(17)13-19(32)29-8-10-35(33,34)11-9-29/h3-6,12H,1-2,7-11,13H2
InChIKeyXTAPTZITHDQIPK-UHFFFAOYSA-N
XLogP3.07
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 129198201) is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is O=C(Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is XTAPTZITHDQIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O4S/c22-20(23,24)7-1-2-17-28-16(14-3-5-15(6-4-14)21(25,26)27)12-18(31)30(17)13-19(32)29-8-10-35(33,34)11-9-29/h3-6,12H,1-2,7-11,13H2.
What are the key properties of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 525.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 129198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).