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

C20H20F4N6O4S — CID 118722581

IUPAC5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)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(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C20H20F4N6O4S/c1-12-10-29(19-27-17(28-34-19)20(22,23)24)5-6-30(12)18-25-8-14(9-26-18)33-11-13-3-4-15(7-16(13)21)35(2,31)32/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m1/s1
InChIKeyXCGRMHQPVVAZAS-GFCCVEGCSA-N
MW516.48 g/mol
LogP2.72
Rot. Bonds6

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

5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 118722581) has the molecular formula C20H20F4N6O4S and a molecular weight of 516.48 g/mol. Its IUPAC name is 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID118722581
Molecular FormulaC20H20F4N6O4S
Molecular Weight516.48 g/mol
Exact Mass516.12
IUPAC Name5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)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(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C20H20F4N6O4S/c1-12-10-29(19-27-17(28-34-19)20(22,23)24)5-6-30(12)18-25-8-14(9-26-18)33-11-13-3-4-15(7-16(13)21)35(2,31)32/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m1/s1
InChIKeyXCGRMHQPVVAZAS-GFCCVEGCSA-N
XLogP2.72
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 118722581) is 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)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(S(C)(=O)=O)cc2F)cn1.
What is the InChIKey of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is XCGRMHQPVVAZAS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F4N6O4S/c1-12-10-29(19-27-17(28-34-19)20(22,23)24)5-6-30(12)18-25-8-14(9-26-18)33-11-13-3-4-15(7-16(13)21)35(2,31)32/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 516.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118722581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).