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

C19H16Cl3F3N2O3 — CID 25138356

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C19H16Cl3F3N2O3/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/h6-7,29-30H,1-5,8H2
InChIKeyJNMUCKVGXHVNOV-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.38
Rot. Bonds4

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

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 25138356) has the molecular formula C19H16Cl3F3N2O3 and a molecular weight of 483.70 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.

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
PubChem CID25138356
Molecular FormulaC19H16Cl3F3N2O3
Molecular Weight483.70 g/mol
Exact Mass482.02
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
SMILESO=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C19H16Cl3F3N2O3/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/h6-7,29-30H,1-5,8H2
InChIKeyJNMUCKVGXHVNOV-UHFFFAOYSA-N
XLogP5.38
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.38
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'}

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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?
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 (CID 25138356) 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.
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?
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 is 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?
The InChIKey is JNMUCKVGXHVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F3N2O3/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/h6-7,29-30H,1-5,8H2.
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?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 483.70 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 25138356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).