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

C25H28Cl3F3N2O4 — CID 143741055

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol
SMILESCCC(O)=C(C)C.O=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C19H16Cl3F3N2O3.C6H12O/c20-12-6-9(19(23,24)25)7-26-13(12)2-1-3-14(28)27-5-4-10-11(8-27)16(22)18(30)17(29)15(10)21;1-4-6(7)5(2)3/h6-7,29-30H,1-5,8H2;7H,4H2,1-3H3
InChIKeyLBYSJJZIBBOTBJ-UHFFFAOYSA-N
MW583.86 g/mol
LogP7.63
Rot. Bonds5

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

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol (PubChem CID 143741055) has the molecular formula C25H28Cl3F3N2O4 and a molecular weight of 583.86 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol
PubChem CID143741055
Molecular FormulaC25H28Cl3F3N2O4
Molecular Weight583.86 g/mol
Exact Mass582.11
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol
SMILESCCC(O)=C(C)C.O=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C19H16Cl3F3N2O3.C6H12O/c20-12-6-9(19(23,24)25)7-26-13(12)2-1-3-14(28)27-5-4-10-11(8-27)16(22)18(30)17(29)15(10)21;1-4-6(7)5(2)3/h6-7,29-30H,1-5,8H2;7H,4H2,1-3H3
InChIKeyLBYSJJZIBBOTBJ-UHFFFAOYSA-N
XLogP7.63
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol (CID 143741055) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol is CCC(O)=C(C)C.O=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol?
The InChIKey is LBYSJJZIBBOTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F3N2O3.C6H12O/c20-12-6-9(19(23,24)25)7-26-13(12)2-1-3-14(28)27-5-4-10-11(8-27)16(22)18(30)17(29)15(10)21;1-4-6(7)5(2)3/h6-7,29-30H,1-5,8H2;7H,4H2,1-3H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol has a molecular weight of 583.86 g/mol, XLogP of 7.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol is sourced from PubChem (CID 143741055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).