[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate

C22H22F3NO3 — CID 59536313

IUPAC[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3/c1-14(27)29-21(2,3)20(28)26-13-12-15-6-4-5-7-18(15)19(26)16-8-10-17(11-9-16)22(23,24)25/h4-11,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyOVROCRYFAVBXRP-LJQANCHMSA-N
MW405.42 g/mol
LogP4.52
Rot. Bonds3

About [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate

[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate (PubChem CID 59536313) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
PubChem CID59536313
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3/c1-14(27)29-21(2,3)20(28)26-13-12-15-6-4-5-7-18(15)19(26)16-8-10-17(11-9-16)22(23,24)25/h4-11,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyOVROCRYFAVBXRP-LJQANCHMSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
CID 70837270
(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536336
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
(1R)-N-[3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536396
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59536408
(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536385
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 69095014

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate (CID 59536313) is [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate?
The InChIKey is OVROCRYFAVBXRP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-14(27)29-21(2,3)20(28)26-13-12-15-6-4-5-7-18(15)19(26)16-8-10-17(11-9-16)22(23,24)25/h4-11,19H,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate?
[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate has a molecular weight of 405.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate is sourced from PubChem (CID 59536313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).