YVS

[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

Created:	2021-04-01
Last modified:	2022-04-13

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1 entries where YVS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	16

2D diagram of YVS

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Chemical Component Summary
Name	[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Systematic Name (OpenEye OEToolkits)	[4-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{S})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Formula	C₂₂ H₂₀ F₃ N₅ O₄
Molecular Weight	475.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-7,15-16H,8-12H2,(H,26,27,28)
InChIKey	InChI	1.03	ACVHZRVJGDQWNB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73505847

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