3VF

N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide

Created: 2014-11-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count55
Aromatic Bond Count18
2D diagram of 3VF

Chemical Component Summary

NameN-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
Systematic Name (OpenEye OEToolkits)3-[2-[3,5-bis(chloranyl)phenyl]-2-methyl-propanoyl]-N-[(2-cyanopyrimidin-4-yl)methyl]-4-methoxy-benzamide
FormulaC24 H20 Cl2 N4 O3
Molecular Weight483.347
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
SMILESCACTVS3.385COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N
SMILESOpenEye OEToolkits1.9.2CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N
Canonical SMILESCACTVS3.385 COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N
InChIInChI1.03 InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
InChIKeyInChI1.03 WCQQOAFZCDVMEP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3354494
PubChem 118720234
ChEMBL CHEMBL3354494