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

C22H24F6N4O4S — CID 129198210

IUPAC3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1
InChIInChI=1S/C22H24F6N4O4S/c1-37(35,36)31-11-9-30(10-12-31)20(34)14-32-18(3-2-8-21(23,24)25)29-17(13-19(32)33)15-4-6-16(7-5-15)22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3
InChIKeyIMNOXEHCMWFOHX-UHFFFAOYSA-N
MW554.51 g/mol
LogP2.92
Rot. Bonds7

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

3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 129198210) has the molecular formula C22H24F6N4O4S and a molecular weight of 554.51 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID129198210
Molecular FormulaC22H24F6N4O4S
Molecular Weight554.51 g/mol
Exact Mass554.14
IUPAC Name3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1
InChIInChI=1S/C22H24F6N4O4S/c1-37(35,36)31-11-9-30(10-12-31)20(34)14-32-18(3-2-8-21(23,24)25)29-17(13-19(32)33)15-4-6-16(7-5-15)22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3
InChIKeyIMNOXEHCMWFOHX-UHFFFAOYSA-N
XLogP2.92
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 129198210) is 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is CS(=O)(=O)N1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1.
What is the InChIKey of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is IMNOXEHCMWFOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O4S/c1-37(35,36)31-11-9-30(10-12-31)20(34)14-32-18(3-2-8-21(23,24)25)29-17(13-19(32)33)15-4-6-16(7-5-15)22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3.
What are the key properties of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 554.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 129198210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).