N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide

C22H12BrClF4N2O3 — CID 176618794

IUPACN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(OC(F)F)c1
InChIInChI=1S/C22H12BrClF4N2O3/c23-10-5-15-18(19(30-21(15)32)14-8-11(25)1-2-16(14)24)17(6-10)29-20(31)9-3-12(26)7-13(4-9)33-22(27)28/h1-8,19,22H,(H,29,31)(H,30,32)
InChIKeyNKWKKYAEJIZNGZ-UHFFFAOYSA-N
MW543.70 g/mol
LogP6.07
Rot. Bonds5

About N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide (PubChem CID 176618794) has the molecular formula C22H12BrClF4N2O3 and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide
PubChem CID176618794
Molecular FormulaC22H12BrClF4N2O3
Molecular Weight543.70 g/mol
Exact Mass541.97
IUPAC NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(OC(F)F)c1
InChIInChI=1S/C22H12BrClF4N2O3/c23-10-5-15-18(19(30-21(15)32)14-8-11(25)1-2-16(14)24)17(6-10)29-20(31)9-3-12(26)7-13(4-9)33-22(27)28/h1-8,19,22H,(H,29,31)(H,30,32)
InChIKeyNKWKKYAEJIZNGZ-UHFFFAOYSA-N
XLogP6.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide?
The IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide (CID 176618794) is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide?
The canonical SMILES for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide is O=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(OC(F)F)c1.
What is the InChIKey of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide?
The InChIKey is NKWKKYAEJIZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClF4N2O3/c23-10-5-15-18(19(30-21(15)32)14-8-11(25)1-2-16(14)24)17(6-10)29-20(31)9-3-12(26)7-13(4-9)33-22(27)28/h1-8,19,22H,(H,29,31)(H,30,32).
What are the key properties of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide?
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide has a molecular weight of 543.70 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide is sourced from PubChem (CID 176618794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).