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Summary Geometry Related PDB entries

668

Summary

Name:	2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
Formula:	C25 H35 Cl F3 N3 O3
Formal charge:	0
Formula weight:	518.012 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
OpenEye OEToolkits	2.0.4	2-chloranyl-~{N},~{N}-dimethyl-4-[4-[1-[(2~{R})-3-methyl-2-oxidanyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(C(C(N3CCC(C1CCN(CC1)c2cc(Cl)c(C(N(C)C)=O)cc2)CC3)=O)(C(C)C)O)(F)F
InChI	InChI	1.03	InChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m1/s1
InChIKey	InChI	1.03	POYRTHYMXFSQBJ-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@](O)(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(Cl)c3)C(=O)N(C)C)C(F)(F)F
SMILES	CACTVS	3.385	CC(C)[C](O)(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(Cl)c3)C(=O)N(C)C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)[C@@](C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(c3)Cl)C(=O)N(C)C)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.4	CC(C)C(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(c3)Cl)C(=O)N(C)C)(C(F)(F)F)O

227111

數據於2024-11-06公開中

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