4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one

C23H27F3N2O5S — CID 25100475

IUPAC4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
SMILESCC(O)(CC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1)C(F)(F)F
InChIInChI=1S/C23H27F3N2O5S/c1-22(30,23(24,25)26)13-21(29)28-11-9-16(10-12-28)15-33-20-8-5-18(14-27-20)17-3-6-19(7-4-17)34(2,31)32/h3-8,14,16,30H,9-13,15H2,1-2H3
InChIKeyPWWPZLOJZVOUNH-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.47
Rot. Bonds7

About 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one (PubChem CID 25100475) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
PubChem CID25100475
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
SMILESCC(O)(CC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1)C(F)(F)F
InChIInChI=1S/C23H27F3N2O5S/c1-22(30,23(24,25)26)13-21(29)28-11-9-16(10-12-28)15-33-20-8-5-18(14-27-20)17-3-6-19(7-4-17)34(2,31)32/h3-8,14,16,30H,9-13,15H2,1-2H3
InChIKeyPWWPZLOJZVOUNH-UHFFFAOYSA-N
XLogP3.47
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.47
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-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one (CID 25100475) is 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one is CC(O)(CC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
The InChIKey is PWWPZLOJZVOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5S/c1-22(30,23(24,25)26)13-21(29)28-11-9-16(10-12-28)15-33-20-8-5-18(14-27-20)17-3-6-19(7-4-17)34(2,31)32/h3-8,14,16,30H,9-13,15H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one has a molecular weight of 500.54 g/mol, XLogP of 3.47, 7 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-3-methyl-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 25100475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).