3-[7-(5-azanylpentyl)-2,5-bis(oxidanylidene)-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-(5-azanylpentyl)-2,5-bis(oxidanylidene)-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(5-aminopentyl)-2,5-diketo-1-[3-(trifluoromethyl)benzyl]-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C27H29F6N3O6 MolecularWeight: 605.526079

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)N(C2=C(C=C(C=C2)CCCCCN)C(=O)N1CCC(=O)O)CC3=CC(=CC=C3)C(F)(F)F.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1C(=O)N(C2=C(C=C(C=C2)CCCCCN)C(=O)N1CCC(=O)O)CC3=CC(=CC=C3)C(F)(F)F.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C25H28F3N3O4.C2HF3O2/c26-25(27,28)19-7-4-6-18(13-19)15-31-21-9-8-17(5-2-1-3-11-29)14-20(21)24(35)30(16-22(31)32)12-10-23(33)34;3-2(4,5)1(6)7/h4,6-9,13-14H,1-3,5,10-12,15-16,29H2,(H,33,34);(H,6,7)