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Summary Geometry Related PDB entries

8Z7

Summary

Name:	N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
Formula:	C20 H22 F3 N3 O
Formal charge:	0
Formula weight:	377.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	2.0.6	1-[1-(phenylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3C(NC(=O)Nc1cc(C(F)(F)F)ccc1)CCN(Cc2ccccc2)C3
InChI	InChI	1.03	InChI=1S/C20H22F3N3O/c21-20(22,23)16-7-4-8-18(13-16)25-19(27)24-17-9-11-26(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,24,25,27)
InChIKey	InChI	1.03	MXZRHPHRSQJCML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)Cc3ccccc3)c1
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)Cc3ccccc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C(F)(F)F

224931

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