4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

C31H28F4N4O4 — CID 166692331

IUPAC4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cc(C)ccc4F)nccc3c2)c1=O
InChIInChI=1S/C31H28F4N4O4/c1-4-38-27(18-41-17-21-8-6-5-7-9-21)37-39(30(38)40)23-15-22-12-13-36-29(43-25-14-19(2)10-11-24(25)32)28(22)26(16-23)42-20(3)31(33,34)35/h5-16,20H,4,17-18H2,1-3H3/t20-/m0/s1
InChIKeyAFCIZYWXVHQBGH-FQEVSTJZSA-N
MW596.58 g/mol
LogP6.89
Rot. Bonds10

About 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 166692331) has the molecular formula C31H28F4N4O4 and a molecular weight of 596.58 g/mol. Its IUPAC name is 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
PubChem CID166692331
Molecular FormulaC31H28F4N4O4
Molecular Weight596.58 g/mol
Exact Mass596.20
IUPAC Name4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cc(C)ccc4F)nccc3c2)c1=O
InChIInChI=1S/C31H28F4N4O4/c1-4-38-27(18-41-17-21-8-6-5-7-9-21)37-39(30(38)40)23-15-22-12-13-36-29(43-25-14-19(2)10-11-24(25)32)28(22)26(16-23)42-20(3)31(33,34)35/h5-16,20H,4,17-18H2,1-3H3/t20-/m0/s1
InChIKeyAFCIZYWXVHQBGH-FQEVSTJZSA-N
XLogP6.89
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 166692331) is 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is CCn1c(COCc2ccccc2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cc(C)ccc4F)nccc3c2)c1=O.
What is the InChIKey of 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The InChIKey is AFCIZYWXVHQBGH-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28F4N4O4/c1-4-38-27(18-41-17-21-8-6-5-7-9-21)37-39(30(38)40)23-15-22-12-13-36-29(43-25-14-19(2)10-11-24(25)32)28(22)26(16-23)42-20(3)31(33,34)35/h5-16,20H,4,17-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 596.58 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166692331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).