[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C20H20F6N4O4S — CID 46837248

IUPAC[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)29-5-7-30(8-6-29)18-27-10-13(11-28-18)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
InChIKeyANYRGKDIMNZCCO-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.19
Rot. Bonds5

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46837248) has the molecular formula C20H20F6N4O4S and a molecular weight of 526.46 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46837248
Molecular FormulaC20H20F6N4O4S
Molecular Weight526.46 g/mol
Exact Mass526.11
IUPAC Name[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)29-5-7-30(8-6-29)18-27-10-13(11-28-18)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
InChIKeyANYRGKDIMNZCCO-UHFFFAOYSA-N
XLogP3.19
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bitopertin
CID 24946690
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11691531
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(6-trifluoromethylpyridin-3-yl)-piperazin-1-yl]-methanone
CID 46837246
Rac-[4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-[5-methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-methanone
CID 46837365
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(5-trifluoromethylpyridin-2-yl)-piperazin-1-yl]-methanone
CID 46839300
Bitopertin R enantiomer
CID 49798777
[2-[(2S)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 44184875
[5-Methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
CID 46837247
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(2-trifluoromethylpyrimidin-5-yl)-piperazin-1-yl]-methanone
CID 46837249
[5-Methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 46837364
[2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 70685518
Bitopertin (R enantiomer)
CID 46837366

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46837248) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is ANYRGKDIMNZCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)29-5-7-30(8-6-29)18-27-10-13(11-28-18)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 526.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46837248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).