N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide

C21H20ClFN2O2 — CID 46253593

IUPACN-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H20ClFN2O2/c22-17-11-14(9-10-18(17)23)24-20(26)16-8-4-5-13-12-25(21(27)19(13)16)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12H2,(H,24,26)
InChIKeyCSRQYYXOCGWLOU-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.02
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 46253593) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
PubChem CID46253593
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H20ClFN2O2/c22-17-11-14(9-10-18(17)23)24-20(26)16-8-4-5-13-12-25(21(27)19(13)16)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12H2,(H,24,26)
InChIKeyCSRQYYXOCGWLOU-UHFFFAOYSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide (CID 46253593) is N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc2c1C(=O)N(C1CCCCC1)C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is CSRQYYXOCGWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-17-11-14(9-10-18(17)23)24-20(26)16-8-4-5-13-12-25(21(27)19(13)16)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12H2,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 386.85 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 46253593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).