5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C21H22F4N6O3S — CID 118722582

IUPAC5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)=O)cc2F)cn1
InChIInChI=1S/C21H22F4N6O3S/c1-13-10-30(20-28-18(29-34-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)33-11-15-4-3-14(7-17(15)22)12-35(2)32/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-,35?/m1/s1
InChIKeyCMPJIODIHHCIRU-AUJFFYSJSA-N
MW514.51 g/mol
LogP3.19
Rot. Bonds7

About 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 118722582) has the molecular formula C21H22F4N6O3S and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID118722582
Molecular FormulaC21H22F4N6O3S
Molecular Weight514.51 g/mol
Exact Mass514.14
IUPAC Name5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)=O)cc2F)cn1
InChIInChI=1S/C21H22F4N6O3S/c1-13-10-30(20-28-18(29-34-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)33-11-15-4-3-14(7-17(15)22)12-35(2)32/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-,35?/m1/s1
InChIKeyCMPJIODIHHCIRU-AUJFFYSJSA-N
XLogP3.19
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 118722582) is 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)=O)cc2F)cn1.
What is the InChIKey of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is CMPJIODIHHCIRU-AUJFFYSJSA-N. The full InChI is InChI=1S/C21H22F4N6O3S/c1-13-10-30(20-28-18(29-34-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)33-11-15-4-3-14(7-17(15)22)12-35(2)32/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-,35?/m1/s1.
What are the key properties of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 514.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfinylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118722582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).