2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide

C24H20ClFN2O2 — CID 22429163

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H20ClFN2O2/c25-21-14-18(26)11-10-17(21)15-28-22(19-8-4-5-9-20(19)24(28)30)23(29)27-13-12-16-6-2-1-3-7-16/h1-11,14,22H,12-13,15H2,(H,27,29)
InChIKeyYGUAMIPSMMBCLG-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.54
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide

2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide (PubChem CID 22429163) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
PubChem CID22429163
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H20ClFN2O2/c25-21-14-18(26)11-10-17(21)15-28-22(19-8-4-5-9-20(19)24(28)30)23(29)27-13-12-16-6-2-1-3-7-16/h1-11,14,22H,12-13,15H2,(H,27,29)
InChIKeyYGUAMIPSMMBCLG-UHFFFAOYSA-N
XLogP4.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide (CID 22429163) is 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide is O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is YGUAMIPSMMBCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c25-21-14-18(26)11-10-17(21)15-28-22(19-8-4-5-9-20(19)24(28)30)23(29)27-13-12-16-6-2-1-3-7-16/h1-11,14,22H,12-13,15H2,(H,27,29).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 22429163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).