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

C25H21ClF3NO2 — CID 174684942

IUPAC1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccccc1C(F)(F)F)N1CCc2ccccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C25H21ClF3NO2/c26-18-10-11-22(31)20(15-18)24-19-7-3-1-5-16(19)13-14-30(24)23(32)12-9-17-6-2-4-8-21(17)25(27,28)29/h1-8,10-11,15,24,31H,9,12-14H2
InChIKeyZQOYPPDPIPKLBN-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-[2-(trifluoromethyl)phenyl]propan-1-one

1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 174684942) 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-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID174684942
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-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccccc1C(F)(F)F)N1CCc2ccccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C25H21ClF3NO2/c26-18-10-11-22(31)20(15-18)24-19-7-3-1-5-16(19)13-14-30(24)23(32)12-9-17-6-2-4-8-21(17)25(27,28)29/h1-8,10-11,15,24,31H,9,12-14H2
InChIKeyZQOYPPDPIPKLBN-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one (CID 174684942) is 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(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-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1ccccc1C(F)(F)F)N1CCc2ccccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is ZQOYPPDPIPKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO2/c26-18-10-11-22(31)20(15-18)24-19-7-3-1-5-16(19)13-14-30(24)23(32)12-9-17-6-2-4-8-21(17)25(27,28)29/h1-8,10-11,15,24,31H,9,12-14H2.
What are the key properties of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(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-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 174684942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).