1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol

C18H25F3N2O3S — CID 16677127

IUPAC1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol
SMILESCS(=O)(=O)N1CCCc2cc(C(O)CN3CCC(C(F)(F)F)CC3)ccc21
InChIInChI=1S/C18H25F3N2O3S/c1-27(25,26)23-8-2-3-13-11-14(4-5-16(13)23)17(24)12-22-9-6-15(7-10-22)18(19,20)21/h4-5,11,15,17,24H,2-3,6-10,12H2,1H3
InChIKeyMVPFATLUHKOQGH-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.71
Rot. Bonds4

About 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol (PubChem CID 16677127) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol
PubChem CID16677127
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol
SMILESCS(=O)(=O)N1CCCc2cc(C(O)CN3CCC(C(F)(F)F)CC3)ccc21
InChIInChI=1S/C18H25F3N2O3S/c1-27(25,26)23-8-2-3-13-11-14(4-5-16(13)23)17(24)12-22-9-6-15(7-10-22)18(19,20)21/h4-5,11,15,17,24H,2-3,6-10,12H2,1H3
InChIKeyMVPFATLUHKOQGH-UHFFFAOYSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol?
The IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol (CID 16677127) is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol.
What is the SMILES notation for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol?
The canonical SMILES for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol is CS(=O)(=O)N1CCCc2cc(C(O)CN3CCC(C(F)(F)F)CC3)ccc21.
What is the InChIKey of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol?
The InChIKey is MVPFATLUHKOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S/c1-27(25,26)23-8-2-3-13-11-14(4-5-16(13)23)17(24)12-22-9-6-15(7-10-22)18(19,20)21/h4-5,11,15,17,24H,2-3,6-10,12H2,1H3.
What are the key properties of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol?
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol has a molecular weight of 406.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanol is sourced from PubChem (CID 16677127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).