2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

C26H33F3N2O6S — CID 66673569

IUPAC2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)(C)C(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O4S.C2HF3O2/c1-5-24(2,3)23(27)26-14-12-18(13-15-26)17-30-20-8-11-22(25-16-20)19-6-9-21(10-7-19)31(4,28)29;3-2(4,5)1(6)7/h6-11,16,18H,5,12-15,17H2,1-4H3;(H,6,7)
InChIKeyLQRUNYRJOCYMFN-UHFFFAOYSA-N
MW558.62 g/mol
LogP4.84
Rot. Bonds7

About 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 66673569) has the molecular formula C26H33F3N2O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID66673569
Molecular FormulaC26H33F3N2O6S
Molecular Weight558.62 g/mol
Exact Mass558.20
IUPAC Name2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)(C)C(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O4S.C2HF3O2/c1-5-24(2,3)23(27)26-14-12-18(13-15-26)17-30-20-8-11-22(25-16-20)19-6-9-21(10-7-19)31(4,28)29;3-2(4,5)1(6)7/h6-11,16,18H,5,12-15,17H2,1-4H3;(H,6,7)
InChIKeyLQRUNYRJOCYMFN-UHFFFAOYSA-N
XLogP4.84
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 66673569) is 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCC(C)(C)C(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LQRUNYRJOCYMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S.C2HF3O2/c1-5-24(2,3)23(27)26-14-12-18(13-15-26)17-30-20-8-11-22(25-16-20)19-6-9-21(10-7-19)31(4,28)29;3-2(4,5)1(6)7/h6-11,16,18H,5,12-15,17H2,1-4H3;(H,6,7).
What are the key properties of 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 558.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).