1D9

3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

Created:	2012-12-11
Last modified:	2014-03-19

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1 entries where 1D9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	18

2D diagram of 1D9

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Chemical Component Summary
Name	3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[(2S)-4-oxidanyl-5-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid
Formula	C₂₆ H₁₅ F₆ N O₅
Molecular Weight	535.391
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2cccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F
SMILES	CACTVS	3.370	OC(=O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES	CACTVS	3.370	OC(=O)c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,35H,(H,37,38)/t20-/m0/s1
InChIKey	InChI	1.03	MUBQJGQKNOXGPU-FQEVSTJZSA-N

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