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

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

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Related Compounds

(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096129
(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096128
N-tert-butyl-2-[(5-fluoro-2-phenylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68770301
(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
CID 11893244
N-(2,3-dimethylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549228
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4247773
N-cyclohexyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 11840716
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585142
2-[4-(2-chlorophenyl)-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98477863
2-(3,4-dichlorophenyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 18206629
(11S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 129428533

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).