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Summary Geometry Related PDB entries

3UL

Summary

Name:	N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide
Formula:	C18 H18 F3 N3 O
Formal charge:	0
Formula weight:	349.35 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
OpenEye OEToolkits	1.9.2	N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3
InChI	InChI	1.03	InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
InChIKey	InChI	1.03	DWFGGOFPIISJIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3

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