4-oxidanylidene-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]propylamino]butanoate

Systemtic Name: 4-oxidanylidene-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]propylamino]butanoate Openeye Name: 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]propylamino]butanoate CAS Name: 4-oxo-4-[3-[4-[4-(trifluoromethyl)-2-pyrimidinyl]-1-piperazin-1-iumyl]propylamino]butanoate IUPAC Name: 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]propylamino]butanoate Traditional Name: 4-keto-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]propylamino]butyrate Formula: C16H22F3N5O3 MolecularWeight: 389.37279

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCCNC(=O)CCC(=O)[O-])C2=NC=CC(=N2)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CCCNC(=O)CCC(=O)[O-])C2=NC=CC(=N2)C(F)(F)F

InChI

InChI=1S/C16H22F3N5O3/c17-16(18,19)12-4-6-21-15(22-12)24-10-8-23(9-11-24)7-1-5-20-13(25)2-3-14(26)27/h4,6H,1-3,5,7-11H2,(H,20,25)(H,26,27)