2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide

C59H64F3NO12 — CID 59409925

IUPAC2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide
SMILESO=C(NCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C59H64F3NO12/c60-59(61,62)58(65)63-32-19-33-68-56-55(72-39-47-30-17-6-18-31-47)53(70-37-45-26-13-4-14-27-45)51(49(74-56)41-67-35-43-22-9-2-10-23-43)75-57-54(71-38-46-28-15-5-16-29-46)52(69-36-44-24-11-3-12-25-44)50(64)48(73-57)40-66-34-42-20-7-1-8-21-42/h1-18,20-31,48-57,64H,19,32-41H2,(H,63,65)/t48?,49-,50+,51-,52+,53?,54?,55?,56+,57+/m1/s1
InChIKeyBIYRUMRTTVIFAX-QYZPBQGZSA-N
MW1036.15 g/mol
LogP9.04
Rot. Bonds27

About 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide

2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide (PubChem CID 59409925) has the molecular formula C59H64F3NO12 and a molecular weight of 1036.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide
PubChem CID59409925
Molecular FormulaC59H64F3NO12
Molecular Weight1036.15 g/mol
Exact Mass1035.44
IUPAC Name2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide
SMILESO=C(NCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C59H64F3NO12/c60-59(61,62)58(65)63-32-19-33-68-56-55(72-39-47-30-17-6-18-31-47)53(70-37-45-26-13-4-14-27-45)51(49(74-56)41-67-35-43-22-9-2-10-23-43)75-57-54(71-38-46-28-15-5-16-29-46)52(69-36-44-24-11-3-12-25-44)50(64)48(73-57)40-66-34-42-20-7-1-8-21-42/h1-18,20-31,48-57,64H,19,32-41H2,(H,63,65)/t48?,49-,50+,51-,52+,53?,54?,55?,56+,57+/m1/s1
InChIKeyBIYRUMRTTVIFAX-QYZPBQGZSA-N
XLogP9.04
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.15
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide (CID 59409925) is 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide is O=C(NCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide?
The InChIKey is BIYRUMRTTVIFAX-QYZPBQGZSA-N. The full InChI is InChI=1S/C59H64F3NO12/c60-59(61,62)58(65)63-32-19-33-68-56-55(72-39-47-30-17-6-18-31-47)53(70-37-45-26-13-4-14-27-45)51(49(74-56)41-67-35-43-22-9-2-10-23-43)75-57-54(71-38-46-28-15-5-16-29-46)52(69-36-44-24-11-3-12-25-44)50(64)48(73-57)40-66-34-42-20-7-1-8-21-42/h1-18,20-31,48-57,64H,19,32-41H2,(H,63,65)/t48?,49-,50+,51-,52+,53?,54?,55?,56+,57+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide?
2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide has a molecular weight of 1036.15 g/mol, XLogP of 9.04, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[(2S,5R,6R)-5-[(2S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]acetamide is sourced from PubChem (CID 59409925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).