[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane

C21H23F4N7O3S — CID 118722584

About [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane

[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 118722584) has the molecular formula C21H23F4N7O3S and a molecular weight of 529.52 g/mol. Its IUPAC name is [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
• PubChem CID: 118722584
• Molecular Formula: C21H23F4N7O3S
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.15
• IUPAC Name: [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
• SMILES: C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(N=S(C)(C)=O)cc2F)cn1
• InChI: InChI=1S/C21H23F4N7O3S/c1-13-11-31(20-28-18(29-35-20)21(23,24)25)6-7-32(13)19-26-9-16(10-27-19)34-12-14-4-5-15(8-17(14)22)30-36(2,3)33/h4-5,8-10,13H,6-7,11-12H2,1-3H3/t13-/m1/s1
• InChIKey: XHLVPOJFTMKAHC-CYBMUJFWSA-N
• XLogP: 3.67
• TPSA: 109.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The IUPAC name of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane (CID 118722584) is [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane.

What is the SMILES notation for [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The canonical SMILES for [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(N=S(C)(C)=O)cc2F)cn1.

What is the InChIKey of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The InChIKey is XHLVPOJFTMKAHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F4N7O3S/c1-13-11-31(20-28-18(29-35-20)21(23,24)25)6-7-32(13)19-26-9-16(10-27-19)34-12-14-4-5-15(8-17(14)22)30-36(2,3)33/h4-5,8-10,13H,6-7,11-12H2,1-3H3/t13-/m1/s1.

What are the key properties of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 529.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 118722584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).