2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H23F3N4O3 — CID 165411426

IUPAC2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCOc1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C24H23F3N4O3/c1-3-34-17-8-15(23(12-33-13-23)10-21-29-28-14-30(21)2)7-16(9-17)31-11-19-18(22(31)32)5-4-6-20(19)24(25,26)27/h4-9,14H,3,10-13H2,1-2H3
InChIKeyGLNVQDBPFIWKHI-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.90
Rot. Bonds6

About 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411426) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411426
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCOc1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C24H23F3N4O3/c1-3-34-17-8-15(23(12-33-13-23)10-21-29-28-14-30(21)2)7-16(9-17)31-11-19-18(22(31)32)5-4-6-20(19)24(25,26)27/h4-9,14H,3,10-13H2,1-2H3
InChIKeyGLNVQDBPFIWKHI-UHFFFAOYSA-N
XLogP3.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411426) is 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCOc1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)COC2)c1.
What is the InChIKey of 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GLNVQDBPFIWKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-3-34-17-8-15(23(12-33-13-23)10-21-29-28-14-30(21)2)7-16(9-17)31-11-19-18(22(31)32)5-4-6-20(19)24(25,26)27/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 472.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).