3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide

C24H27F2N3O5 — CID 90731182

IUPAC3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide
SMILESCCOc1cc(C(CC(=O)N(C)C)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C24H27F2N3O5/c1-5-33-20-11-15(9-10-19(20)34-24(25)26)18(12-21(31)28(3)4)29-13-16-7-6-8-17(27-14(2)30)22(16)23(29)32/h6-11,13,18,24,32H,5,12H2,1-4H3,(H,27,30)
InChIKeyJILYUGAQQRNIFE-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.37
Rot. Bonds9

About 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide

3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide (PubChem CID 90731182) has the molecular formula C24H27F2N3O5 and a molecular weight of 475.49 g/mol. Its IUPAC name is 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide
PubChem CID90731182
Molecular FormulaC24H27F2N3O5
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Name3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide
SMILESCCOc1cc(C(CC(=O)N(C)C)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C24H27F2N3O5/c1-5-33-20-11-15(9-10-19(20)34-24(25)26)18(12-21(31)28(3)4)29-13-16-7-6-8-17(27-14(2)30)22(16)23(29)32/h6-11,13,18,24,32H,5,12H2,1-4H3,(H,27,30)
InChIKeyJILYUGAQQRNIFE-UHFFFAOYSA-N
XLogP4.37
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide (CID 90731182) is 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide is CCOc1cc(C(CC(=O)N(C)C)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F.
What is the InChIKey of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide?
The InChIKey is JILYUGAQQRNIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O5/c1-5-33-20-11-15(9-10-19(20)34-24(25)26)18(12-21(31)28(3)4)29-13-16-7-6-8-17(27-14(2)30)22(16)23(29)32/h6-11,13,18,24,32H,5,12H2,1-4H3,(H,27,30).
What are the key properties of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide?
3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide has a molecular weight of 475.49 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 90731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).