2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C23H19ClF4N4O5 — CID 166704240

About 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166704240) has the molecular formula C23H19ClF4N4O5 and a molecular weight of 542.87 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166704240
• Molecular Formula: C23H19ClF4N4O5
• Molecular Weight: 542.87 g/mol
• Exact Mass: 542.10
• IUPAC Name: 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Oc4c(F)ccc(O)c4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C23H19ClF4N4O5/c1-3-31-17(10-33)30-32(22(31)35)13-8-12-6-7-29-21(37-20-14(25)4-5-15(34)19(20)24)18(12)16(9-13)36-11(2)23(26,27)28/h4-9,11,33-34H,3,10H2,1-2H3
• InChIKey: XLPDOHTYSPTFSY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 111.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.87
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166704240) is 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Oc4c(F)ccc(O)c4Cl)nccc3c2)c1=O.

What is the InChIKey of 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is XLPDOHTYSPTFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O5/c1-3-31-17(10-33)30-32(22(31)35)13-8-12-6-7-29-21(37-20-14(25)4-5-15(34)19(20)24)18(12)16(9-13)36-11(2)23(26,27)28/h4-9,11,33-34H,3,10H2,1-2H3.

What are the key properties of 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 542.87 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166704240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).