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

C23H21F4N3O3 — CID 176618998

IUPACN-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)CC1
InChIInChI=1S/C23H21F4N3O3/c1-12(31)30-7-5-13(6-8-30)20-19-17(22(33)29-20)3-2-4-18(19)28-21(32)14-9-15(23(25,26)27)11-16(24)10-14/h2-4,9-11,13,20H,5-8H2,1H3,(H,28,32)(H,29,33)
InChIKeyHGVMHYAHUZSKHV-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.14
Rot. Bonds3

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

N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618998) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176618998
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC NameN-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)CC1
InChIInChI=1S/C23H21F4N3O3/c1-12(31)30-7-5-13(6-8-30)20-19-17(22(33)29-20)3-2-4-18(19)28-21(32)14-9-15(23(25,26)27)11-16(24)10-14/h2-4,9-11,13,20H,5-8H2,1H3,(H,28,32)(H,29,33)
InChIKeyHGVMHYAHUZSKHV-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618998) is N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(=O)N1CCC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)CC1.
What is the InChIKey of N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is HGVMHYAHUZSKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-12(31)30-7-5-13(6-8-30)20-19-17(22(33)29-20)3-2-4-18(19)28-21(32)14-9-15(23(25,26)27)11-16(24)10-14/h2-4,9-11,13,20H,5-8H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(1-acetylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 463.43 g/mol, XLogP of 4.14, 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-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).