YVF

methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate

Created:	2023-02-23
Last modified:	2024-02-28

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3 entries where YVF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	16

2D diagram of YVF

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Chemical Component Summary
Name	methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
Systematic Name (OpenEye OEToolkits)	methyl (2~{R})-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbonylamino]-2-thiophen-2-yl-propanoate
Formula	C₂₀ H₁₈ F₃ N₃ O₃ S
Molecular Weight	437.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc(ccc1)C(F)(F)F
SMILES	CACTVS	3.385	COC(=O)[C](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c3cccs3)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@@](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)(c3cccs3)C(=O)OC
InChI	InChI	1.06	InChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1
InChIKey	InChI	1.06	XCJKFSDARVULKK-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	170838490

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