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

C20H19F3N2O2 — CID 70974751

IUPAC(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1)N1CC(O)C1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)17-5-3-13(4-6-17)15-2-1-14-7-8-24(10-16(14)9-15)19(27)25-11-18(26)12-25/h1-6,9,18,26H,7-8,10-12H2
InChIKeyJSKYYSCMMKTJOE-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.53
Rot. Bonds1

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

(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70974751) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70974751
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1)N1CC(O)C1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)17-5-3-13(4-6-17)15-2-1-14-7-8-24(10-16(14)9-15)19(27)25-11-18(26)12-25/h1-6,9,18,26H,7-8,10-12H2
InChIKeyJSKYYSCMMKTJOE-UHFFFAOYSA-N
XLogP3.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
[3-(hydroxymethyl)pyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974772
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974858
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 70983436
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
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70974751) is (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1)N1CC(O)C1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is JSKYYSCMMKTJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)17-5-3-13(4-6-17)15-2-1-14-7-8-24(10-16(14)9-15)19(27)25-11-18(26)12-25/h1-6,9,18,26H,7-8,10-12H2.
What are the key properties of (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 376.38 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70974751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).