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Summary Geometry Related PDB entries

71Q

Summary

Name:	N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
Formula:	C18 H17 Cl F3 N3 O3
Formal charge:	0
Formula weight:	415.794 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
OpenEye OEToolkits	2.0.5	~{N}-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)(F)F)ccc3Cl
InChI	InChI	1.03	InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKey	InChI	1.03	OXKNHBBDOIMFFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.5	c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F

223166

건을2024-07-31부터공개중

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