N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide

C23H18Cl3N3O — CID 10195276

IUPACN-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C23H18Cl3N3O/c1-23(2,3)22(30)29-21-14(12-27)10-18(13-4-6-15(24)7-5-13)20(28-21)17-9-8-16(25)11-19(17)26/h4-11H,1-3H3,(H,28,29,30)
InChIKeyKSJQOSXAKMGPBK-UHFFFAOYSA-N
MW458.78 g/mol
LogP7.23
Rot. Bonds3

About N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide

N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 10195276) has the molecular formula C23H18Cl3N3O and a molecular weight of 458.78 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID10195276
Molecular FormulaC23H18Cl3N3O
Molecular Weight458.78 g/mol
Exact Mass457.05
IUPAC NameN-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C23H18Cl3N3O/c1-23(2,3)22(30)29-21-14(12-27)10-18(13-4-6-15(24)7-5-13)20(28-21)17-9-8-16(25)11-19(17)26/h4-11H,1-3H3,(H,28,29,30)
InChIKeyKSJQOSXAKMGPBK-UHFFFAOYSA-N
XLogP7.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide (CID 10195276) is N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is KSJQOSXAKMGPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O/c1-23(2,3)22(30)29-21-14(12-27)10-18(13-4-6-15(24)7-5-13)20(28-21)17-9-8-16(25)11-19(17)26/h4-11H,1-3H3,(H,28,29,30).
What are the key properties of N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide?
N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 458.78 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).