1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one

C25H21Cl2F3N2O3 — CID 25159711

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESO=C(CCCc1ncc(C(F)(F)F)cc1-c1ccccc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C25H21Cl2F3N2O3/c26-21-16-9-10-32(13-18(16)22(27)24(35)23(21)34)20(33)8-4-7-19-17(14-5-2-1-3-6-14)11-15(12-31-19)25(28,29)30/h1-3,5-6,11-12,34-35H,4,7-10,13H2
InChIKeyBSKSUGJWLVCLKM-UHFFFAOYSA-N
MW525.35 g/mol
LogP6.39
Rot. Bonds5

About 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one (PubChem CID 25159711) has the molecular formula C25H21Cl2F3N2O3 and a molecular weight of 525.35 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
PubChem CID25159711
Molecular FormulaC25H21Cl2F3N2O3
Molecular Weight525.35 g/mol
Exact Mass524.09
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESO=C(CCCc1ncc(C(F)(F)F)cc1-c1ccccc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C25H21Cl2F3N2O3/c26-21-16-9-10-32(13-18(16)22(27)24(35)23(21)34)20(33)8-4-7-19-17(14-5-2-1-3-6-14)11-15(12-31-19)25(28,29)30/h1-3,5-6,11-12,34-35H,4,7-10,13H2
InChIKeyBSKSUGJWLVCLKM-UHFFFAOYSA-N
XLogP6.39
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-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-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one (CID 25159711) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one.
What is the SMILES notation for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The canonical SMILES for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one is O=C(CCCc1ncc(C(F)(F)F)cc1-c1ccccc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The InChIKey is BSKSUGJWLVCLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O3/c26-21-16-9-10-32(13-18(16)22(27)24(35)23(21)34)20(33)8-4-7-19-17(14-5-2-1-3-6-14)11-15(12-31-19)25(28,29)30/h1-3,5-6,11-12,34-35H,4,7-10,13H2.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one has a molecular weight of 525.35 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 25159711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).