(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C40H46F3IN4O8 — CID 177015181

IUPAC(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESNCCc1ccc(Oc2ccc(OCCCCN3CCN(c4ccc(O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5Oc5cccc(C(F)(F)F)n5)cc4)CC3)cc2)c(I)c1
InChIInChI=1S/C40H46F3IN4O8/c41-40(42,43)34-4-3-5-35(46-34)56-38-37(51)36(50)33(25-49)55-39(38)54-30-9-7-27(8-10-30)48-21-19-47(20-22-48)18-1-2-23-52-28-11-13-29(14-12-28)53-32-15-6-26(16-17-45)24-31(32)44/h3-15,24,33,36-39,49-51H,1-2,16-23,25,45H2/t33-,36+,37+,38-,39+/m1/s1
InChIKeyOQLZVZNMNJIHJB-NLYYBYTASA-N
MW894.73 g/mol
LogP5.25
Rot. Bonds16

About (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 177015181) has the molecular formula C40H46F3IN4O8 and a molecular weight of 894.73 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID177015181
Molecular FormulaC40H46F3IN4O8
Molecular Weight894.73 g/mol
Exact Mass894.23
IUPAC Name(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESNCCc1ccc(Oc2ccc(OCCCCN3CCN(c4ccc(O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5Oc5cccc(C(F)(F)F)n5)cc4)CC3)cc2)c(I)c1
InChIInChI=1S/C40H46F3IN4O8/c41-40(42,43)34-4-3-5-35(46-34)56-38-37(51)36(50)33(25-49)55-39(38)54-30-9-7-27(8-10-30)48-21-19-47(20-22-48)18-1-2-23-52-28-11-13-29(14-12-28)53-32-15-6-26(16-17-45)24-31(32)44/h3-15,24,33,36-39,49-51H,1-2,16-23,25,45H2/t33-,36+,37+,38-,39+/m1/s1
InChIKeyOQLZVZNMNJIHJB-NLYYBYTASA-N
XLogP5.25
TPSA152.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.73
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557931
(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 176306856
tert-butyl N-[2-[4-[4-[4-[4-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]piperazin-1-yl]butoxy]phenoxy]-3-iodophenyl]ethyl]carbamate
CID 176306866
tert-butyl N-[2-[4-[4-[4-[4-[4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]piperazin-1-yl]butoxy]phenoxy]-3-iodophenyl]ethyl]carbamate
CID 176306966
(2R,3R,4S,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 176307025
(2R,3R,4S,5S)-2-[[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]-3-fluorophenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 176307040
tert-butyl N-[2-[4-[4-[4-[4-[4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]oxyphenyl]piperazin-1-yl]butoxy]phenoxy]-3-iodophenyl]ethyl]carbamate
CID 176307071
tert-butyl N-[2-[4-[4-[4-[4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]butoxy]phenoxy]-3-iodophenyl]ethyl]carbamate
CID 176307095
(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
(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
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[4-[[3-[6-[6-[3-[[4-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]phenoxy]methyl]phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]methoxy]phenyl]propoxy]oxane-3,4,5-triol
CID 101773217

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 177015181) is (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is NCCc1ccc(Oc2ccc(OCCCCN3CCN(c4ccc(O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5Oc5cccc(C(F)(F)F)n5)cc4)CC3)cc2)c(I)c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is OQLZVZNMNJIHJB-NLYYBYTASA-N. The full InChI is InChI=1S/C40H46F3IN4O8/c41-40(42,43)34-4-3-5-35(46-34)56-38-37(51)36(50)33(25-49)55-39(38)54-30-9-7-27(8-10-30)48-21-19-47(20-22-48)18-1-2-23-52-28-11-13-29(14-12-28)53-32-15-6-26(16-17-45)24-31(32)44/h3-15,24,33,36-39,49-51H,1-2,16-23,25,45H2/t33-,36+,37+,38-,39+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 894.73 g/mol, XLogP of 5.25, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butyl]piperazin-1-yl]phenoxy]-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 177015181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).