5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one

C22H20ClF3N4O2 — CID 44598955

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one
SMILESCC(C)n1c(-c2cc3c(cc2F)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H20ClF3N4O2/c1-10(2)30-19(14-5-11-9-27-20(31)13(11)8-15(14)24)28-29-21(30)22(3,4)32-18-16(25)6-12(23)7-17(18)26/h5-8,10H,9H2,1-4H3,(H,27,31)
InChIKeyMZDLXKQAPUYUBW-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.15
Rot. Bonds5

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one (PubChem CID 44598955) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one
PubChem CID44598955
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one
SMILESCC(C)n1c(-c2cc3c(cc2F)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H20ClF3N4O2/c1-10(2)30-19(14-5-11-9-27-20(31)13(11)8-15(14)24)28-29-21(30)22(3,4)32-18-16(25)6-12(23)7-17(18)26/h5-8,10H,9H2,1-4H3,(H,27,31)
InChIKeyMZDLXKQAPUYUBW-UHFFFAOYSA-N
XLogP5.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

Clofutriben
CID 44598960
4-[4-Propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 44599133
4-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide
CID 44599136
4-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide
CID 44599137
3-Fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 56941973
3-Chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244181
5-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one
CID 44598958
5-[4-Ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 44598959
3-Chloro-4-[4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 56941972
5-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-cyclopropyl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one
CID 58243474
6-[4-Ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58243484
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 58243490

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one (CID 44598955) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one is CC(C)n1c(-c2cc3c(cc2F)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one?
The InChIKey is MZDLXKQAPUYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-10(2)30-19(14-5-11-9-27-20(31)13(11)8-15(14)24)28-29-21(30)22(3,4)32-18-16(25)6-12(23)7-17(18)26/h5-8,10H,9H2,1-4H3,(H,27,31).
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one has a molecular weight of 464.88 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 44598955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).