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

C23H21F4N3O3 — CID 176619226

IUPACN-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCCCC1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H21F4N3O3/c1-12(31)30-8-3-2-7-18(30)20-19-16(22(33)29-20)5-4-6-17(19)28-21(32)13-9-14(23(25,26)27)11-15(24)10-13/h4-6,9-11,18,20H,2-3,7-8H2,1H3,(H,28,32)(H,29,33)
InChIKeyCEXQLKRAIXIJEH-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.28
Rot. Bonds3

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

N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619226) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619226
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC NameN-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCCCC1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H21F4N3O3/c1-12(31)30-8-3-2-7-18(30)20-19-16(22(33)29-20)5-4-6-17(19)28-21(32)13-9-14(23(25,26)27)11-15(24)10-13/h4-6,9-11,18,20H,2-3,7-8H2,1H3,(H,28,32)(H,29,33)
InChIKeyCEXQLKRAIXIJEH-UHFFFAOYSA-N
XLogP4.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619226) is N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(=O)N1CCCCC1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is CEXQLKRAIXIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-12(31)30-8-3-2-7-18(30)20-19-16(22(33)29-20)5-4-6-17(19)28-21(32)13-9-14(23(25,26)27)11-15(24)10-13/h4-6,9-11,18,20H,2-3,7-8H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 463.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-acetylpiperidin-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).