2RU

1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

Created:	2014-01-14
Last modified:	2014-09-24

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1 entries where 2RU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	6

2D diagram of 2RU

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Chemical Component Summary
Name	1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
Formula	C₁₇ H₂₂ F₃ N₃ O₂
Molecular Weight	357.371
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F)F)CC2)C(C)C
SMILES	CACTVS	3.385	CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
Canonical SMILES	CACTVS	3.385	CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)
InChIKey	InChI	1.03	KKMHGEIPUCNGMV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3327064
PubChem	24898133
ChEMBL	CHEMBL3327064

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