A1IKG

2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridin-4-one

Created:	2024-08-08
Last modified:	2025-01-22

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1 entries where A1IKG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	12

2D diagram of A1IKG

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Chemical Component Summary
Name	2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridin-4-one
Synonyms	2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-4-one
Systematic Name (OpenEye OEToolkits)	2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-4-one
Formula	C₂₂ H₁₈ F₃ N O₄
Molecular Weight	417.378
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=NC2=C(COCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
SMILES	OpenEye OEToolkits	2.0.7	CC1=NC2=C(COCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	CC1=NC2=C(COCC2)C(=O)[C@@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=NC2=C(COCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
InChI	InChI	1.06	InChI=1S/C22H18F3NO4/c1-13-20(21(27)18-12-28-11-10-19(18)26-13)14-2-4-15(5-3-14)29-16-6-8-17(9-7-16)30-22(23,24)25/h2-9,20H,10-12H2,1H3/t20-/m0/s1
InChIKey	InChI	1.06	KAKRHIRXYVSXMS-FQEVSTJZSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.