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 | |
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Formal Charge | 0 |
Atom Count | 53 |
Chiral Atom Count | 0 |
Bond Count | 55 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | N-[(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 |
Formula | C24 H20 Cl2 N4 O3 |
Molecular Weight | 483.347 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N |
Canonical SMILES | CACTVS | 3.385 | COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N |
Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N |
InChI | InChI | 1.03 | 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) |
InChIKey | InChI | 1.03 | WCQQOAFZCDVMEP-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3354494 |
PubChem | 118720234 |
ChEMBL | CHEMBL3354494 |