2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide

C22H24ClFN2O2 — CID 127031270

IUPAC2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN2O2/c1-22(2,15-8-10-16(23)11-9-15)14-26-19(20(27)25-13-5-12-24)17-6-3-4-7-18(17)21(26)28/h3-4,6-11,19H,5,12-14H2,1-2H3,(H,25,27)
InChIKeyPLURIBOHSAYLHF-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.29
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide

2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 127031270) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID127031270
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN2O2/c1-22(2,15-8-10-16(23)11-9-15)14-26-19(20(27)25-13-5-12-24)17-6-3-4-7-18(17)21(26)28/h3-4,6-11,19H,5,12-14H2,1-2H3,(H,25,27)
InChIKeyPLURIBOHSAYLHF-UHFFFAOYSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide (CID 127031270) is 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide is CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is PLURIBOHSAYLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-22(2,15-8-10-16(23)11-9-15)14-26-19(20(27)25-13-5-12-24)17-6-3-4-7-18(17)21(26)28/h3-4,6-11,19H,5,12-14H2,1-2H3,(H,25,27).
What are the key properties of 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide?
2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 127031270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).