A1CBD

3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide

Created:	2025-05-05
Last modified:	2025-11-26

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1 entries where A1CBD is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	11

2D diagram of A1CBD

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Chemical Component Summary
Name	3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide
Systematic Name (OpenEye OEToolkits)	3-[3-[3-but-2-ynoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}-piperidin-1-yl-propanamide
Formula	C₂₁ H₂₄ F₃ N₅ O₂
Molecular Weight	435.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NN1CCCCC1)CCn1cnc(n1)c1cc(cc(OCC#CC)c1)C(F)(F)F
SMILES	CACTVS	3.385	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2
SMILES	OpenEye OEToolkits	3.1.0.0	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3
Canonical SMILES	CACTVS	3.385	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3
InChI	InChI	1.06	InChI=1S/C21H24F3N5O2/c1-2-3-11-31-18-13-16(12-17(14-18)21(22,23)24)20-25-15-29(27-20)10-7-19(30)26-28-8-5-4-6-9-28/h12-15H,4-11H2,1H3,(H,26,30)
InChIKey	InChI	1.06	MVQDRPAWKLVQON-UHFFFAOYSA-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.