4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C13H18F3N3O4S2 — CID 47803851

IUPAC4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCN(S(C)(=O)=O)CC2)C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O4S2/c1-9-8-24-11(17-9)12(21,13(14,15)16)7-10(20)18-3-5-19(6-4-18)25(2,22)23/h8,21H,3-7H2,1-2H3
InChIKeyVGIQBOSCPVMTAF-UHFFFAOYSA-N
MW401.43 g/mol
LogP0.70
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 47803851) has the molecular formula C13H18F3N3O4S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID47803851
Molecular FormulaC13H18F3N3O4S2
Molecular Weight401.43 g/mol
Exact Mass401.07
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCN(S(C)(=O)=O)CC2)C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O4S2/c1-9-8-24-11(17-9)12(21,13(14,15)16)7-10(20)18-3-5-19(6-4-18)25(2,22)23/h8,21H,3-7H2,1-2H3
InChIKeyVGIQBOSCPVMTAF-UHFFFAOYSA-N
XLogP0.70
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 47803851) is 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCN(S(C)(=O)=O)CC2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is VGIQBOSCPVMTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4S2/c1-9-8-24-11(17-9)12(21,13(14,15)16)7-10(20)18-3-5-19(6-4-18)25(2,22)23/h8,21H,3-7H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 401.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 47803851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).