(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C18H23F3N2O3S — CID 43050608

IUPAC(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O3S/c1-2-27(25,26)23-11-14-7-4-3-6-13(14)10-16(23)17(24)22-9-5-8-15(12-22)18(19,20)21/h3-4,6-7,15-16H,2,5,8-12H2,1H3
InChIKeyHWPFOVJIHCAOSJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.56
Rot. Bonds3

About (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 43050608) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID43050608
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O3S/c1-2-27(25,26)23-11-14-7-4-3-6-13(14)10-16(23)17(24)22-9-5-8-15(12-22)18(19,20)21/h3-4,6-7,15-16H,2,5,8-12H2,1H3
InChIKeyHWPFOVJIHCAOSJ-UHFFFAOYSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 43050608) is (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is HWPFOVJIHCAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-2-27(25,26)23-11-14-7-4-3-6-13(14)10-16(23)17(24)22-9-5-8-15(12-22)18(19,20)21/h3-4,6-7,15-16H,2,5,8-12H2,1H3.
What are the key properties of (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 404.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 43050608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).