2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride

C23H25ClFN3O3 — CID 69277958

IUPAC2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
SMILESO=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O.[Cl-]
InChIInChI=1S/C23H24FN3O3.ClH/c24-18-7-4-16(5-8-18)15-27-22(29)19-9-6-17(14-20(19)23(27)30)21(28)25-10-13-26-11-2-1-3-12-26;/h4-9,14H,1-3,10-13,15H2,(H,25,28);1H
InChIKeyGIIOUHZRAWTKBO-UHFFFAOYSA-N
MW445.92 g/mol
LogP-1.58
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride

2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride (PubChem CID 69277958) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
PubChem CID69277958
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
SMILESO=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O.[Cl-]
InChIInChI=1S/C23H24FN3O3.ClH/c24-18-7-4-16(5-8-18)15-27-22(29)19-9-6-17(14-20(19)23(27)30)21(28)25-10-13-26-11-2-1-3-12-26;/h4-9,14H,1-3,10-13,15H2,(H,25,28);1H
InChIKeyGIIOUHZRAWTKBO-UHFFFAOYSA-N
XLogP-1.58
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
CID 69276981
2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride
CID 69279104
4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4201179
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8869243
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
3,4-dihydroxy-N-(2-piperidin-1-ium-1-ylethyl)benzamide
CID 7350254
N-[2-(4-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 25488068
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
2-[(3-methylphenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 24786050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride (CID 69277958) is 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride is O=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O.[Cl-].
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride?
The InChIKey is GIIOUHZRAWTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3.ClH/c24-18-7-4-16(5-8-18)15-27-22(29)19-9-6-17(14-20(19)23(27)30)21(28)25-10-13-26-11-2-1-3-12-26;/h4-9,14H,1-3,10-13,15H2,(H,25,28);1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride?
2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride has a molecular weight of 445.92 g/mol, XLogP of -1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride is sourced from PubChem (CID 69277958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).