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

C22H18ClF3N4O2 — CID 58243474

IUPAC5-[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
SMILESCC(C)(Oc1c(F)cc(Cl)cc1F)c1nnc(-c2cc3c(cc2F)C(=O)NC3)n1C1CC1
InChIInChI=1S/C22H18ClF3N4O2/c1-22(2,32-18-16(25)6-11(23)7-17(18)26)21-29-28-19(30(21)12-3-4-12)14-5-10-9-27-20(31)13(10)8-15(14)24/h5-8,12H,3-4,9H2,1-2H3,(H,27,31)
InChIKeyVSXUBQGBTVHNNV-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.91
Rot. Bonds5

About 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

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 (PubChem CID 58243474) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58243474
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name5-[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
SMILESCC(C)(Oc1c(F)cc(Cl)cc1F)c1nnc(-c2cc3c(cc2F)C(=O)NC3)n1C1CC1
InChIInChI=1S/C22H18ClF3N4O2/c1-22(2,32-18-16(25)6-11(23)7-17(18)26)21-29-28-19(30(21)12-3-4-12)14-5-10-9-27-20(31)13(10)8-15(14)24/h5-8,12H,3-4,9H2,1-2H3,(H,27,31)
InChIKeyVSXUBQGBTVHNNV-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Oc1c(F)cc(Cl)cc1F)c1nnc(-c2cc3c(cc2F)C(=O)NC3)n1C1CC1.
What is the InChIKey of 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?
The InChIKey is VSXUBQGBTVHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c1-22(2,32-18-16(25)6-11(23)7-17(18)26)21-29-28-19(30(21)12-3-4-12)14-5-10-9-27-20(31)13(10)8-15(14)24/h5-8,12H,3-4,9H2,1-2H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 462.86 g/mol, XLogP of 4.91, 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-cyclopropyl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58243474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).