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

C26H33F3N2O6S — CID 66673375

IUPAC3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O4S.C2HF3O2/c1-24(2,3)15-23(27)26-13-11-18(12-14-26)17-30-20-7-10-22(25-16-20)19-5-8-21(9-6-19)31(4,28)29;3-2(4,5)1(6)7/h5-10,16,18H,11-15,17H2,1-4H3;(H,6,7)
InChIKeyAHBOAJAMCSDHDS-UHFFFAOYSA-N
MW558.62 g/mol
LogP4.84
Rot. Bonds6

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

3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 66673375) has the molecular formula C26H33F3N2O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID66673375
Molecular FormulaC26H33F3N2O6S
Molecular Weight558.62 g/mol
Exact Mass558.20
IUPAC Name3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O4S.C2HF3O2/c1-24(2,3)15-23(27)26-13-11-18(12-14-26)17-30-20-7-10-22(25-16-20)19-5-8-21(9-6-19)31(4,28)29;3-2(4,5)1(6)7/h5-10,16,18H,11-15,17H2,1-4H3;(H,6,7)
InChIKeyAHBOAJAMCSDHDS-UHFFFAOYSA-N
XLogP4.84
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 66673375) is 3,3-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 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is CC(C)(C)CC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is AHBOAJAMCSDHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S.C2HF3O2/c1-24(2,3)15-23(27)26-13-11-18(12-14-26)17-30-20-7-10-22(25-16-20)19-5-8-21(9-6-19)31(4,28)29;3-2(4,5)1(6)7/h5-10,16,18H,11-15,17H2,1-4H3;(H,6,7).
What are the key properties of 3,3-dimethyl-1-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
3,3-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, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-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 66673375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).