(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one

C23H18F3NO2 — CID 134971567

IUPAC(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one
SMILESCO[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C23H18F3NO2/c1-29-22(23(24,25)26)19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)27(21(22)28)17-12-6-3-7-13-17/h2-15,20H,1H3/t20-,22+/m1/s1
InChIKeyPQOWTMLSEQKTQF-IRLDBZIGSA-N
MW397.40 g/mol
LogP5.23
Rot. Bonds3

About (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one

(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one (PubChem CID 134971567) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one.

Molecular Properties

Compound Name(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one
PubChem CID134971567
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one
SMILESCO[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C23H18F3NO2/c1-29-22(23(24,25)26)19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)27(21(22)28)17-12-6-3-7-13-17/h2-15,20H,1H3/t20-,22+/m1/s1
InChIKeyPQOWTMLSEQKTQF-IRLDBZIGSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 12282991
3,3,3-trifluoro-N-(4-fluorophenyl)-2-methoxy-N-methyl-2-phenylpropanamide
CID 129834118
3,3,3-trifluoro-2-methoxy-N-methyl-N,2-diphenylpropanamide
CID 129834119
3,3,3-trifluoro-2-methoxy-N-methyl-2-phenyl-N-(p-tolyl)propanamide
CID 129834133
benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium
CID 134971571
(2R)-4-(4-fluorophenyl)-5-methylidene-2-phenyl-2-(trifluoromethyl)morpholin-3-one
CID 139201222
3-{[6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl]carbonyl}-4-(4-methylphenyl)-1H-isochromen-1-one
CID 4057652
(2S)-N-(3,4-dimethylphenyl)-2-ethoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570330
N-(3,4-dimethylphenyl)-2-ethoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570335
N-(3,4-dimethylphenyl)-2-phenyl-2-propan-2-yloxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570446
(2R)-N-(3,4-dimethylphenyl)-2-ethoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570451
(2R)-N-(3,4-dimethylphenyl)-2-phenyl-2-propan-2-yloxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 68727751

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one?
The IUPAC name of (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one (CID 134971567) is (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one.
What is the SMILES notation for (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one?
The canonical SMILES for (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one is CO[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)[C@H](c2ccccc2)c2ccccc21.
What is the InChIKey of (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one?
The InChIKey is PQOWTMLSEQKTQF-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H18F3NO2/c1-29-22(23(24,25)26)19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)27(21(22)28)17-12-6-3-7-13-17/h2-15,20H,1H3/t20-,22+/m1/s1.
What are the key properties of (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one?
(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one has a molecular weight of 397.40 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one is sourced from PubChem (CID 134971567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).