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Summary

Name:	N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
Formula:	C15 H15 F6 N3 O
Formal charge:	0
Formula weight:	367.29 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
OpenEye OEToolkits	1.5.0	(2S)-2-[[4-cyano-3-(trifluoromethyl)phenyl]-(2,2,2-trifluoroethyl)amino]-N,N-dimethyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
SMILES	CACTVS	3.341	C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
InChI	InChI	1.03	InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1
InChIKey	InChI	1.03	BEFAEFLFXOZVJY-VIFPVBQESA-N

222415

PDB entries from 2024-07-10

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