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

C21H22F4N6O4S — CID 118722577

IUPAC2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESC[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C21H22F4N6O4S/c1-13-10-30(20-29-28-18(35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
InChIKeyIXIWGIOCETWRTM-CYBMUJFWSA-N
MW530.50 g/mol
LogP2.86
Rot. Bonds7

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

2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 118722577) has the molecular formula C21H22F4N6O4S and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID118722577
Molecular FormulaC21H22F4N6O4S
Molecular Weight530.50 g/mol
Exact Mass530.14
IUPAC Name2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESC[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C21H22F4N6O4S/c1-13-10-30(20-29-28-18(35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
InChIKeyIXIWGIOCETWRTM-CYBMUJFWSA-N
XLogP2.86
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 118722577) is 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1.
What is the InChIKey of 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is IXIWGIOCETWRTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-29-28-18(35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 530.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 118722577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).