PDB Chemical Component TF1

Ideal Model

Chemical Description

Name 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE
Formula C18 H20 F3 N3 O3
Formal charge 0
Molecular weight 383.365 g/mol
Component type NON-POLYMER

Chemical features

Atom count 47
Chiral atom count 3
Chiral atoms C2 C4 C7
Bond count 48
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) 4-({(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
Systematic name (OpenEye OEToolkits) 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]piperazin-1-yl]carbonylbenzonitrile

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F
SMILES (CACTVS) C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F
Stereo SMILES (OpenEye) C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N
InChI descriptor InChI=1/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
InChIKey descriptor IWFSHKKFDSWNLZ-BWACUDIHBS

Status Information

Last modified 2008-10-14
Created 2005-06-08
Release status REL
Model PDB code 2BU2
Processing site PDBJ