3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

C20H17F4N3O2 — CID 166822821

IUPAC3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)C1
InChIInChI=1S/C20H17F4N3O2/c1-27-8-11(9-27)17-16-14(19(29)26-17)3-2-4-15(16)25-18(28)10-5-12(20(22,23)24)7-13(21)6-10/h2-7,11,17H,8-9H2,1H3,(H,25,28)(H,26,29)
InChIKeyHBOIDNVXMBINBN-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.44
Rot. Bonds3

About 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 166822821) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID166822821
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)C1
InChIInChI=1S/C20H17F4N3O2/c1-27-8-11(9-27)17-16-14(19(29)26-17)3-2-4-15(16)25-18(28)10-5-12(20(22,23)24)7-13(21)6-10/h2-7,11,17H,8-9H2,1H3,(H,25,28)(H,26,29)
InChIKeyHBOIDNVXMBINBN-UHFFFAOYSA-N
XLogP3.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 166822821) is 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is CN1CC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)C1.
What is the InChIKey of 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is HBOIDNVXMBINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-27-8-11(9-27)17-16-14(19(29)26-17)3-2-4-15(16)25-18(28)10-5-12(20(22,23)24)7-13(21)6-10/h2-7,11,17H,8-9H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 407.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(1-methylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).