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

C21H23F3N6O4S — CID 118722574

IUPAC2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESC[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H23F3N6O4S/c1-14-11-29(20-28-27-18(34-20)21(22,23)24)7-8-30(14)19-25-9-17(10-26-19)33-12-15-3-5-16(6-4-15)13-35(2,31)32/h3-6,9-10,14H,7-8,11-13H2,1-2H3/t14-/m1/s1
InChIKeyIDFYVOMBWZBNGK-CQSZACIVSA-N
MW512.51 g/mol
LogP2.72
Rot. Bonds7

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

2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 118722574) has the molecular formula C21H23F3N6O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID118722574
Molecular FormulaC21H23F3N6O4S
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESC[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H23F3N6O4S/c1-14-11-29(20-28-27-18(34-20)21(22,23)24)7-8-30(14)19-25-9-17(10-26-19)33-12-15-3-5-16(6-4-15)13-35(2,31)32/h3-6,9-10,14H,7-8,11-13H2,1-2H3/t14-/m1/s1
InChIKeyIDFYVOMBWZBNGK-CQSZACIVSA-N
XLogP2.72
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 118722574) is 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-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)cc2)cn1.
What is the InChIKey of 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is IDFYVOMBWZBNGK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F3N6O4S/c1-14-11-29(20-28-27-18(34-20)21(22,23)24)7-8-30(14)19-25-9-17(10-26-19)33-12-15-3-5-16(6-4-15)13-35(2,31)32/h3-6,9-10,14H,7-8,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 512.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 118722574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).