Chemical Components in the PDB

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2RV : Summary

Code

2RV

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
OpenEye OEToolkits 1.7.6 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyloxy)phenyl]urea

Formula

C16 H20 F3 N3 O3

Formal charge

0

Molecular weight

359.344 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

AAJMQTLFRTZCJK-UHFFFAOYSA-N
2RV

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-14

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned