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

C15H21F3N2O2S — CID 51128894

IUPAC4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCCC(C)CC2)C(F)(F)F)n1
InChIInChI=1S/C15H21F3N2O2S/c1-10-4-3-6-20(7-5-10)12(21)8-14(22,15(16,17)18)13-19-11(2)9-23-13/h9-10,22H,3-8H2,1-2H3
InChIKeyIFDZWGVXMMJEHN-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.24
Rot. Bonds3

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

4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 51128894) has the molecular formula C15H21F3N2O2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID51128894
Molecular FormulaC15H21F3N2O2S
Molecular Weight350.41 g/mol
Exact Mass350.13
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCCC(C)CC2)C(F)(F)F)n1
InChIInChI=1S/C15H21F3N2O2S/c1-10-4-3-6-20(7-5-10)12(21)8-14(22,15(16,17)18)13-19-11(2)9-23-13/h9-10,22H,3-8H2,1-2H3
InChIKeyIFDZWGVXMMJEHN-UHFFFAOYSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-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-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 51128894) is 4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-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-methylazepan-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-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCCC(C)CC2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is IFDZWGVXMMJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2S/c1-10-4-3-6-20(7-5-10)12(21)8-14(22,15(16,17)18)13-19-11(2)9-23-13/h9-10,22H,3-8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 350.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 51128894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).