[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone

C21H25F3N4O6S2 — CID 69324881

IUPAC[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
SMILESCCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(C)(=O)=O)cn2)CC1)C(F)(F)F
InChIInChI=1S/C21H25F3N4O6S2/c1-4-18(21(22,23)24)34-17-6-5-14(35(2,30)31)11-16(17)19(29)27-7-9-28(10-8-27)20-25-12-15(13-26-20)36(3,32)33/h5-6,11-13,18H,4,7-10H2,1-3H3
InChIKeyHMPSJEBCGVPIBX-UHFFFAOYSA-N
MW550.58 g/mol
LogP1.97
Rot. Bonds7

About [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone

[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone (PubChem CID 69324881) has the molecular formula C21H25F3N4O6S2 and a molecular weight of 550.58 g/mol. Its IUPAC name is [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
PubChem CID69324881
Molecular FormulaC21H25F3N4O6S2
Molecular Weight550.58 g/mol
Exact Mass550.12
IUPAC Name[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
SMILESCCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(C)(=O)=O)cn2)CC1)C(F)(F)F
InChIInChI=1S/C21H25F3N4O6S2/c1-4-18(21(22,23)24)34-17-6-5-14(35(2,30)31)11-16(17)19(29)27-7-9-28(10-8-27)20-25-12-15(13-26-20)36(3,32)33/h5-6,11-13,18H,4,7-10H2,1-3H3
InChIKeyHMPSJEBCGVPIBX-UHFFFAOYSA-N
XLogP1.97
TPSA126.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone?
The IUPAC name of [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone (CID 69324881) is [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone.
What is the SMILES notation for [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone?
The canonical SMILES for [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone is CCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(C)(=O)=O)cn2)CC1)C(F)(F)F.
What is the InChIKey of [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone?
The InChIKey is HMPSJEBCGVPIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O6S2/c1-4-18(21(22,23)24)34-17-6-5-14(35(2,30)31)11-16(17)19(29)27-7-9-28(10-8-27)20-25-12-15(13-26-20)36(3,32)33/h5-6,11-13,18H,4,7-10H2,1-3H3.
What are the key properties of [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone?
[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone has a molecular weight of 550.58 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 69324881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).