(3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C26H27F3N2O5S2 — CID 59447305

IUPAC(3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2nc3ccccc3cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O5S2/c1-25(2,38(35,36)20-9-6-8-19(16-20)26(27,28)29)18-11-13-31(14-12-18)24(32)23-22(37(3,33)34)15-17-7-4-5-10-21(17)30-23/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyJKXMTTXANZMBFI-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.76
Rot. Bonds5

About (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

(3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447305) has the molecular formula C26H27F3N2O5S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID59447305
Molecular FormulaC26H27F3N2O5S2
Molecular Weight568.64 g/mol
Exact Mass568.13
IUPAC Name(3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2nc3ccccc3cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O5S2/c1-25(2,38(35,36)20-9-6-8-19(16-20)26(27,28)29)18-11-13-31(14-12-18)24(32)23-22(37(3,33)34)15-17-7-4-5-10-21(17)30-23/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyJKXMTTXANZMBFI-UHFFFAOYSA-N
XLogP4.76
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 59447305) is (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2nc3ccccc3cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is JKXMTTXANZMBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5S2/c1-25(2,38(35,36)20-9-6-8-19(16-20)26(27,28)29)18-11-13-31(14-12-18)24(32)23-22(37(3,33)34)15-17-7-4-5-10-21(17)30-23/h4-10,15-16,18H,11-14H2,1-3H3.
What are the key properties of (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
(3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 568.64 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).