1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

C25H21ClF3NO2 — CID 174673395

IUPAC1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C25H21ClF3NO2/c26-19-9-10-22(31)21(15-19)24-20-7-2-1-5-17(20)12-13-30(24)23(32)11-8-16-4-3-6-18(14-16)25(27,28)29/h1-7,9-10,14-15,24,31H,8,11-13H2
InChIKeyDAZYDEHSEHYBKT-UHFFFAOYSA-N
MW459.90 g/mol
LogP6.17
Rot. Bonds4

About 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 174673395) has the molecular formula C25H21ClF3NO2 and a molecular weight of 459.90 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID174673395
Molecular FormulaC25H21ClF3NO2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C25H21ClF3NO2/c26-19-9-10-22(31)21(15-19)24-20-7-2-1-5-17(20)12-13-30(24)23(32)11-8-16-4-3-6-18(14-16)25(27,28)29/h1-7,9-10,14-15,24,31H,8,11-13H2
InChIKeyDAZYDEHSEHYBKT-UHFFFAOYSA-N
XLogP6.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56598276
[4-(5-Chloro-2-hydroxyphenyl)-2-(trifluoromethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 67277726
benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387272
benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387306
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387308
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387336
benzyl 1-(5-chloro-2-hydroxyphenyl)-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387480
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387509
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387585
tert-butyl 8-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126597370
5-[2-(5-Chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 167549913
1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
CID 174673338

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 174673395) is 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DAZYDEHSEHYBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO2/c26-19-9-10-22(31)21(15-19)24-20-7-2-1-5-17(20)12-13-30(24)23(32)11-8-16-4-3-6-18(14-16)25(27,28)29/h1-7,9-10,14-15,24,31H,8,11-13H2.
What are the key properties of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 459.90 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 174673395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).