5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol

C22H28F3NO4 — CID 177371503

IUPAC5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol
SMILESCC(C)C[C@H]([C@H](O)CCNc1cccc(C(F)(F)F)c1)[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H28F3NO4/c1-13(2)8-19(21(30)14-9-17(27)12-18(28)10-14)20(29)6-7-26-16-5-3-4-15(11-16)22(23,24)25/h3-5,9-13,19-21,26-30H,6-8H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyJBWSVSUDYBDANH-NJYVYQBISA-N
MW427.46 g/mol
LogP4.68
Rot. Bonds9

About 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol

5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol (PubChem CID 177371503) has the molecular formula C22H28F3NO4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol
PubChem CID177371503
Molecular FormulaC22H28F3NO4
Molecular Weight427.46 g/mol
Exact Mass427.20
IUPAC Name5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol
SMILESCC(C)C[C@H]([C@H](O)CCNc1cccc(C(F)(F)F)c1)[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H28F3NO4/c1-13(2)8-19(21(30)14-9-17(27)12-18(28)10-14)20(29)6-7-26-16-5-3-4-15(11-16)22(23,24)25/h3-5,9-13,19-21,26-30H,6-8H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyJBWSVSUDYBDANH-NJYVYQBISA-N
XLogP4.68
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol (CID 177371503) is 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol is CC(C)C[C@H]([C@H](O)CCNc1cccc(C(F)(F)F)c1)[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol?
The InChIKey is JBWSVSUDYBDANH-NJYVYQBISA-N. The full InChI is InChI=1S/C22H28F3NO4/c1-13(2)8-19(21(30)14-9-17(27)12-18(28)10-14)20(29)6-7-26-16-5-3-4-15(11-16)22(23,24)25/h3-5,9-13,19-21,26-30H,6-8H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol?
5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol has a molecular weight of 427.46 g/mol, XLogP of 4.68, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3R)-1,3-dihydroxy-2-(2-methylpropyl)-5-[3-(trifluoromethyl)anilino]pentyl]benzene-1,3-diol is sourced from PubChem (CID 177371503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).