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Summary Geometry Related PDB entries

O75

Summary

Name:	N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
Formula:	C27 H28 F3 N5 O
Formal charge:	0
Formula weight:	495.539 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
OpenEye OEToolkits	1.7.0	3-(2-cyano-6-propyl-pyrimidin-4-yl)-N-(2-dimethylaminoethyl)-N-(phenylmethyl)-5-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc3nc(c2cc(C(=O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(n3)CCC
SMILES_CANONICAL	CACTVS	3.370	CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3
SMILES	CACTVS	3.370	CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3
InChIKey	InChI	1.03	AGGVJWZHDDIPAU-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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