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

C24H26ClFN2O2 — CID 4124667

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2ccc(F)cc2Cl)C1C
InChIInChI=1S/C24H26ClFN2O2/c1-14-6-5-9-21(15(14)2)27-23(29)22-18-7-3-4-8-19(18)24(30)28(22)13-16-10-11-17(26)12-20(16)25/h3-4,7-8,10-12,14-15,21-22H,5-6,9,13H2,1-2H3,(H,27,29)
InChIKeyDTDNNKPBTBQPEZ-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.12
Rot. Bonds4

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

2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 4124667) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID4124667
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2ccc(F)cc2Cl)C1C
InChIInChI=1S/C24H26ClFN2O2/c1-14-6-5-9-21(15(14)2)27-23(29)22-18-7-3-4-8-19(18)24(30)28(22)13-16-10-11-17(26)12-20(16)25/h3-4,7-8,10-12,14-15,21-22H,5-6,9,13H2,1-2H3,(H,27,29)
InChIKeyDTDNNKPBTBQPEZ-UHFFFAOYSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.12
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]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide (CID 4124667) is 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide is CC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2ccc(F)cc2Cl)C1C.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is DTDNNKPBTBQPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-14-6-5-9-21(15(14)2)27-23(29)22-18-7-3-4-8-19(18)24(30)28(22)13-16-10-11-17(26)12-20(16)25/h3-4,7-8,10-12,14-15,21-22H,5-6,9,13H2,1-2H3,(H,27,29).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide?
2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 5.12, 4 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]-N-(2,3-dimethylcyclohexyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4124667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).