2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide

C21H18Cl3FN2O2 — CID 12959721

IUPAC2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C1=C(C(=O)Nc2ccc(Cl)cc2F)CCCC1
InChIInChI=1S/C21H18Cl3FN2O2/c22-13-6-5-12(17(24)9-13)11-26-20(28)15-3-1-2-4-16(15)21(29)27-19-8-7-14(23)10-18(19)25/h5-10H,1-4,11H2,(H,26,28)(H,27,29)
InChIKeyORRWMCYGWGRDGO-UHFFFAOYSA-N
MW455.74 g/mol
LogP5.91
Rot. Bonds5

About 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide

2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide (PubChem CID 12959721) has the molecular formula C21H18Cl3FN2O2 and a molecular weight of 455.74 g/mol. Its IUPAC name is 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
PubChem CID12959721
Molecular FormulaC21H18Cl3FN2O2
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC Name2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C1=C(C(=O)Nc2ccc(Cl)cc2F)CCCC1
InChIInChI=1S/C21H18Cl3FN2O2/c22-13-6-5-12(17(24)9-13)11-26-20(28)15-3-1-2-4-16(15)21(29)27-19-8-7-14(23)10-18(19)25/h5-10H,1-4,11H2,(H,26,28)(H,27,29)
InChIKeyORRWMCYGWGRDGO-UHFFFAOYSA-N
XLogP5.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide with MolForge

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Related Compounds

2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117071
3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
CID 12959725
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647
2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117063
1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide
CID 19425297
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
2-N,6-N-bis(4-chloro-2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 3352552
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
5-chloro-N-[(2,4-dichlorophenyl)methyl]pyrazine-2-carboxamide
CID 71655570
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide?
The IUPAC name of 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide (CID 12959721) is 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide is O=C(NCc1ccc(Cl)cc1Cl)C1=C(C(=O)Nc2ccc(Cl)cc2F)CCCC1.
What is the InChIKey of 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide?
The InChIKey is ORRWMCYGWGRDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3FN2O2/c22-13-6-5-12(17(24)9-13)11-26-20(28)15-3-1-2-4-16(15)21(29)27-19-8-7-14(23)10-18(19)25/h5-10H,1-4,11H2,(H,26,28)(H,27,29).
What are the key properties of 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide?
2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide has a molecular weight of 455.74 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide is sourced from PubChem (CID 12959721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).