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

C23H19ClF4N4O4 — CID 166517613

About 2-[1-(2-chloro-6-fluorophenoxy)-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-fluorophenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166517613) has the molecular formula C23H19ClF4N4O4 and a molecular weight of 526.87 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorophenoxy)-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-fluorophenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166517613
• Molecular Formula: C23H19ClF4N4O4
• Molecular Weight: 526.87 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[1-(2-chloro-6-fluorophenoxy)-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)cccc4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C23H19ClF4N4O4/c1-3-31-18(11-33)30-32(22(31)34)14-9-13-7-8-29-21(36-20-15(24)5-4-6-16(20)25)19(13)17(10-14)35-12(2)23(26,27)28/h4-10,12,33H,3,11H2,1-2H3
• InChIKey: NXOMPMXNYJDLND-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorophenoxy)-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-fluorophenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166517613) is 2-[1-(2-chloro-6-fluorophenoxy)-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-fluorophenoxy)-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-fluorophenoxy)-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)cccc4Cl)nccc3c2)c1=O.

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

The InChIKey is NXOMPMXNYJDLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O4/c1-3-31-18(11-33)30-32(22(31)34)14-9-13-7-8-29-21(36-20-15(24)5-4-6-16(20)25)19(13)17(10-14)35-12(2)23(26,27)28/h4-10,12,33H,3,11H2,1-2H3.

What are the key properties of 2-[1-(2-chloro-6-fluorophenoxy)-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-fluorophenoxy)-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 526.87 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-6-fluorophenoxy)-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 166517613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).