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

C21H17F4N3O3 — CID 176619101

IUPACN-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)C1
InChIInChI=1S/C21H17F4N3O3/c1-10(29)28-8-12(9-28)18-17-15(20(31)27-18)3-2-4-16(17)26-19(30)11-5-13(21(23,24)25)7-14(22)6-11/h2-7,12,18H,8-9H2,1H3,(H,26,30)(H,27,31)
InChIKeySUSFCYNSAUIAQX-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.36
Rot. Bonds3

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

N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619101) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619101
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC NameN-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)C1
InChIInChI=1S/C21H17F4N3O3/c1-10(29)28-8-12(9-28)18-17-15(20(31)27-18)3-2-4-16(17)26-19(30)11-5-13(21(23,24)25)7-14(22)6-11/h2-7,12,18H,8-9H2,1H3,(H,26,30)(H,27,31)
InChIKeySUSFCYNSAUIAQX-UHFFFAOYSA-N
XLogP3.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619101) is N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(=O)N1CC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)C1.
What is the InChIKey of N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is SUSFCYNSAUIAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-10(29)28-8-12(9-28)18-17-15(20(31)27-18)3-2-4-16(17)26-19(30)11-5-13(21(23,24)25)7-14(22)6-11/h2-7,12,18H,8-9H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 435.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-acetylazetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).