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Summary Geometry Related PDB entries

Y1S

Summary

Name:	4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:	C12 H14 F3 N3 O3
Formal charge:	0
Formula weight:	305.253 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	4-(furan-2-ylcarbonyl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2(CCN(C(=O)c1ccco1)CC2)C(NCC(F)(F)F)=O
InChI	InChI	1.03	InChI=1S/C12H14F3N3O3/c13-12(14,15)8-16-11(20)18-5-3-17(4-6-18)10(19)9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,16,20)
InChIKey	InChI	1.03	IWBAEWXJNBZVON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2
SMILES	CACTVS	3.385	FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F

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