[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H19F6NO — CID 92772834

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc([C@@H]2c3ccccc3CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H19F6NO/c1-15-6-8-17(9-7-15)22-21-5-3-2-4-16(21)10-11-32(22)23(33)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h2-9,12-14,22H,10-11H2,1H3/t22-/m1/s1
InChIKeyYPIYEJODEGEVDW-JOCHJYFZSA-N
MW463.42 g/mol
LogP6.82
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 92772834) has the molecular formula C25H19F6NO and a molecular weight of 463.42 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID92772834
Molecular FormulaC25H19F6NO
Molecular Weight463.42 g/mol
Exact Mass463.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc([C@@H]2c3ccccc3CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H19F6NO/c1-15-6-8-17(9-7-15)22-21-5-3-2-4-16(21)10-11-32(22)23(33)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h2-9,12-14,22H,10-11H2,1H3/t22-/m1/s1
InChIKeyYPIYEJODEGEVDW-JOCHJYFZSA-N
XLogP6.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
(2,5-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92768096
furan-2-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42691571
(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59536408
(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757749
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
CID 59536313

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 92772834) is [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc([C@@H]2c3ccccc3CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YPIYEJODEGEVDW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F6NO/c1-15-6-8-17(9-7-15)22-21-5-3-2-4-16(21)10-11-32(22)23(33)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h2-9,12-14,22H,10-11H2,1H3/t22-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 463.42 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 92772834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).