1NE

N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE

Created:	2010-11-09
Last modified:	2011-06-04

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1 entries where 1NE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of 1NE

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Chemical Component Summary
Name	N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)	N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
Formula	C₁₇ H₁₈ F₃ N₃ O
Molecular Weight	337.34
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3
SMILES	CACTVS	3.370	CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
Canonical SMILES	CACTVS	3.370	CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.0	CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
InChI	InChI	1.03	InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3
InChIKey	InChI	1.03	UDKLBQULCJTEOC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	945544
ChEMBL	CHEMBL1594422

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