2RV

1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

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

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1 entries where 2RV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	6

2D diagram of 2RV

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Chemical Component Summary
Name	1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyloxy)phenyl]urea
Formula	C₁₆ H₂₀ F₃ N₃ O₃
Molecular Weight	359.344
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2)CC
SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)
InChIKey	InChI	1.03	AAJMQTLFRTZCJK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1258904
PubChem	44142782
ChEMBL	CHEMBL1258904

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.