(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H21F3N2O3S — CID 70975028

IUPAC(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CN(C(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)C1
InChIInChI=1S/C21H21F3N2O3S/c1-30(28,29)19-12-26(13-19)20(27)25-9-8-15-2-3-16(10-17(15)11-25)14-4-6-18(7-5-14)21(22,23)24/h2-7,10,19H,8-9,11-13H2,1H3
InChIKeyGKKVGDDVZPXUKK-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.58
Rot. Bonds2

About (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70975028) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70975028
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CN(C(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)C1
InChIInChI=1S/C21H21F3N2O3S/c1-30(28,29)19-12-26(13-19)20(27)25-9-8-15-2-3-16(10-17(15)11-25)14-4-6-18(7-5-14)21(22,23)24/h2-7,10,19H,8-9,11-13H2,1H3
InChIKeyGKKVGDDVZPXUKK-UHFFFAOYSA-N
XLogP3.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974751
(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
[3-(hydroxymethyl)pyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974772
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974858
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate
CID 134219310
2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 70983436
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70975028) is (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CS(=O)(=O)C1CN(C(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)C1.
What is the InChIKey of (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is GKKVGDDVZPXUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-30(28,29)19-12-26(13-19)20(27)25-9-8-15-2-3-16(10-17(15)11-25)14-4-6-18(7-5-14)21(22,23)24/h2-7,10,19H,8-9,11-13H2,1H3.
What are the key properties of (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 438.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70975028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).