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

C20H16ClF3N4O2 — CID 44598958

IUPAC5-[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
SMILESCn1c(-c2cc3c(cc2F)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H16ClF3N4O2/c1-20(2,30-16-14(23)5-10(21)6-15(16)24)19-27-26-17(28(19)3)12-4-9-8-25-18(29)11(9)7-13(12)22/h4-7H,8H2,1-3H3,(H,25,29)
InChIKeyCVYLJBJOMVMKHT-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.11
Rot. Bonds4

About 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

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 (PubChem CID 44598958) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID44598958
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name5-[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
SMILESCn1c(-c2cc3c(cc2F)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H16ClF3N4O2/c1-20(2,30-16-14(23)5-10(21)6-15(16)24)19-27-26-17(28(19)3)12-4-9-8-25-18(29)11(9)7-13(12)22/h4-7H,8H2,1-3H3,(H,25,29)
InChIKeyCVYLJBJOMVMKHT-UHFFFAOYSA-N
XLogP4.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-methyl-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-methyl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one (CID 44598958) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-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-methyl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one?
The InChIKey is CVYLJBJOMVMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-20(2,30-16-14(23)5-10(21)6-15(16)24)19-27-26-17(28(19)3)12-4-9-8-25-18(29)11(9)7-13(12)22/h4-7H,8H2,1-3H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 436.82 g/mol, XLogP of 4.11, 4 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-methyl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 44598958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).