2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide

C35H42F3NO7 — CID 15384539

IUPAC2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide
SMILESCO[C@@H]1O[C@H](COCCCCCNC(=O)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H42F3NO7/c1-41-33-32(45-24-28-18-10-4-11-19-28)31(44-23-27-16-8-3-9-17-27)30(43-22-26-14-6-2-7-15-26)29(46-33)25-42-21-13-5-12-20-39-34(40)35(36,37)38/h2-4,6-11,14-19,29-33H,5,12-13,20-25H2,1H3,(H,39,40)/t29-,30-,31+,32-,33-/m1/s1
InChIKeyHQVGHLPVGCFWGT-IZDBAANZSA-N
MW645.72 g/mol
LogP5.98
Rot. Bonds18

About 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide

2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide (PubChem CID 15384539) has the molecular formula C35H42F3NO7 and a molecular weight of 645.72 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide
PubChem CID15384539
Molecular FormulaC35H42F3NO7
Molecular Weight645.72 g/mol
Exact Mass645.29
IUPAC Name2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide
SMILESCO[C@@H]1O[C@H](COCCCCCNC(=O)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H42F3NO7/c1-41-33-32(45-24-28-18-10-4-11-19-28)31(44-23-27-16-8-3-9-17-27)30(43-22-26-14-6-2-7-15-26)29(46-33)25-42-21-13-5-12-20-39-34(40)35(36,37)38/h2-4,6-11,14-19,29-33H,5,12-13,20-25H2,1H3,(H,39,40)/t29-,30-,31+,32-,33-/m1/s1
InChIKeyHQVGHLPVGCFWGT-IZDBAANZSA-N
XLogP5.98
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide (CID 15384539) is 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide is CO[C@@H]1O[C@H](COCCCCCNC(=O)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide?
The InChIKey is HQVGHLPVGCFWGT-IZDBAANZSA-N. The full InChI is InChI=1S/C35H42F3NO7/c1-41-33-32(45-24-28-18-10-4-11-19-28)31(44-23-27-16-8-3-9-17-27)30(43-22-26-14-6-2-7-15-26)29(46-33)25-42-21-13-5-12-20-39-34(40)35(36,37)38/h2-4,6-11,14-19,29-33H,5,12-13,20-25H2,1H3,(H,39,40)/t29-,30-,31+,32-,33-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide?
2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide has a molecular weight of 645.72 g/mol, XLogP of 5.98, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide is sourced from PubChem (CID 15384539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).