(6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C26H31F3N2O6S2 — CID 59447277

IUPAC(6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2cnc(OC3CCC3)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O6S2/c1-25(2,39(35,36)20-9-4-6-18(14-20)26(27,28)29)17-10-12-31(13-11-17)24(32)21-16-30-23(37-19-7-5-8-19)15-22(21)38(3,33)34/h4,6,9,14-17,19H,5,7-8,10-13H2,1-3H3
InChIKeyUBHUVRDHMGNSBY-UHFFFAOYSA-N
MW588.67 g/mol
LogP4.54
Rot. Bonds7

About (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

(6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447277) has the molecular formula C26H31F3N2O6S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID59447277
Molecular FormulaC26H31F3N2O6S2
Molecular Weight588.67 g/mol
Exact Mass588.16
IUPAC Name(6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2cnc(OC3CCC3)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O6S2/c1-25(2,39(35,36)20-9-4-6-18(14-20)26(27,28)29)17-10-12-31(13-11-17)24(32)21-16-30-23(37-19-7-5-8-19)15-22(21)38(3,33)34/h4,6,9,14-17,19H,5,7-8,10-13H2,1-3H3
InChIKeyUBHUVRDHMGNSBY-UHFFFAOYSA-N
XLogP4.54
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 59447277) is (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2cnc(OC3CCC3)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is UBHUVRDHMGNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O6S2/c1-25(2,39(35,36)20-9-4-6-18(14-20)26(27,28)29)17-10-12-31(13-11-17)24(32)21-16-30-23(37-19-7-5-8-19)15-22(21)38(3,33)34/h4,6,9,14-17,19H,5,7-8,10-13H2,1-3H3.
What are the key properties of (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
(6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 588.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclobutyloxy-4-methylsulfonyl-3-pyridinyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).