Ro 17-2218

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Basic information

CAS: 83086-14-0
Standard SMILES: CC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(O)c(O)c1
InChIKey: ZRBLJEGNAJFUPE-UHFFFAOYSA-N
Molecular formula: C22H27F3N2O4
Average molar mass: 440.5 g/mol
Monoisotopic mass: 440.19229183

Overview

RN refers to cpd without isomeric designation; RO 17-2218 is a mixture of four diastereomers; structure given in first source

Names & identifiers

Preferred name: Ro 17-2218
IUPAC: 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

Names & synonyms

Ro 17-22186-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide83086-14-0Ro 17-8648DTXSID1010031096-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}-n-[4-(trifluoromethyl)phenyl]heptanamideRefChem:179626DTXCID701430033SCHEMBL9970988CHEMBL1180991ZRBLJEGNAJFUPE-UHFFFAOYSA-NHeptanamide, 6-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)-N-(4-(trifluoromethyl)phenyl)-

Database identifiers

CAS: 83086-14-0
PubChem CID: 134153
DTXSID: DTXSID101003109
ChEMBL: CHEMBL1180991
Nikkaji: J271.712C

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 102 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 31
Formal charge: 0
Complexity: 541

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Compound notes

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