2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine

C37H51F3N3O6Rb — CID 177015338

IUPAC2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine
SMILESCC.C[N-]CCc1ccc(Oc2cc(C)c(OC3CCC(OCC4OCCC(O)C4O)CC3)c(C)c2)cc1.Nc1cccc(C(F)(F)F)n1.[Rb+]
InChIInChI=1S/C29H40NO6.C6H5F3N2.C2H6.Rb/c1-19-16-25(35-23-6-4-21(5-7-23)12-14-30-3)17-20(2)29(19)36-24-10-8-22(9-11-24)34-18-27-28(32)26(31)13-15-33-27;7-6(8,9)4-2-1-3-5(10)11-4;1-2;/h4-7,16-17,22,24,26-28,31-32H,8-15,18H2,1-3H3;1-3H,(H2,10,11);1-2H3;/q-1;;;+1
InChIKeyPBFWBCSEKIYABW-UHFFFAOYSA-N
MW776.29 g/mol
LogP4.57
Rot. Bonds10

About 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine

2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine (PubChem CID 177015338) has the molecular formula C37H51F3N3O6Rb and a molecular weight of 776.29 g/mol. Its IUPAC name is 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine
PubChem CID177015338
Molecular FormulaC37H51F3N3O6Rb
Molecular Weight776.29 g/mol
Exact Mass775.28
IUPAC Name2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine
SMILESCC.C[N-]CCc1ccc(Oc2cc(C)c(OC3CCC(OCC4OCCC(O)C4O)CC3)c(C)c2)cc1.Nc1cccc(C(F)(F)F)n1.[Rb+]
InChIInChI=1S/C29H40NO6.C6H5F3N2.C2H6.Rb/c1-19-16-25(35-23-6-4-21(5-7-23)12-14-30-3)17-20(2)29(19)36-24-10-8-22(9-11-24)34-18-27-28(32)26(31)13-15-33-27;7-6(8,9)4-2-1-3-5(10)11-4;1-2;/h4-7,16-17,22,24,26-28,31-32H,8-15,18H2,1-3H3;1-3H,(H2,10,11);1-2H3;/q-1;;;+1
InChIKeyPBFWBCSEKIYABW-UHFFFAOYSA-N
XLogP4.57
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.29
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171556768
(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557699
2-[[4-[4-[4-(2-Aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine
CID 177015636
(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane
CID 177015714
(2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 178007484
(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 178008569
(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol
CID 177015715
1-[4-(6-amino-2-pyridinyl)-3-propan-2-yloxyphenyl]-2-(6,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanol
CID 69870738
2-[6-(3-Hydroxypropylamino)-4-(4-propan-2-yloxyphenyl)-2-pyridinyl]-4-methylphenol
CID 137306960
3-[[6-(2-Hydroxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]propane-1,2-diol
CID 137306971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine (CID 177015338) is 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine is CC.C[N-]CCc1ccc(Oc2cc(C)c(OC3CCC(OCC4OCCC(O)C4O)CC3)c(C)c2)cc1.Nc1cccc(C(F)(F)F)n1.[Rb+].
What is the InChIKey of 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PBFWBCSEKIYABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40NO6.C6H5F3N2.C2H6.Rb/c1-19-16-25(35-23-6-4-21(5-7-23)12-14-30-3)17-20(2)29(19)36-24-10-8-22(9-11-24)34-18-27-28(32)26(31)13-15-33-27;7-6(8,9)4-2-1-3-5(10)11-4;1-2;/h4-7,16-17,22,24,26-28,31-32H,8-15,18H2,1-3H3;1-3H,(H2,10,11);1-2H3;/q-1;;;+1.
What are the key properties of 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine?
2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 776.29 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 177015338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).