2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide

C33H36F3NO5S2 — CID 23642966

IUPAC2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CO)C12SCCCS2)C(F)(F)F
InChIInChI=1S/C33H36F3NO5S2/c34-33(35,36)31(39)37-30-29(42-22-25-15-8-3-9-16-25)28(41-21-24-13-6-2-7-14-24)27(40-20-23-11-4-1-5-12-23)26(19-38)32(30)43-17-10-18-44-32/h1-9,11-16,26-30,38H,10,17-22H2,(H,37,39)/t26-,27+,28+,29-,30+/m0/s1
InChIKeyGMJFWYXEZYBWEY-NAGJOQLLSA-N
MW647.78 g/mol
LogP5.98
Rot. Bonds11

About 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide

2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide (PubChem CID 23642966) has the molecular formula C33H36F3NO5S2 and a molecular weight of 647.78 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide
PubChem CID23642966
Molecular FormulaC33H36F3NO5S2
Molecular Weight647.78 g/mol
Exact Mass647.20
IUPAC Name2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CO)C12SCCCS2)C(F)(F)F
InChIInChI=1S/C33H36F3NO5S2/c34-33(35,36)31(39)37-30-29(42-22-25-15-8-3-9-16-25)28(41-21-24-13-6-2-7-14-24)27(40-20-23-11-4-1-5-12-23)26(19-38)32(30)43-17-10-18-44-32/h1-9,11-16,26-30,38H,10,17-22H2,(H,37,39)/t26-,27+,28+,29-,30+/m0/s1
InChIKeyGMJFWYXEZYBWEY-NAGJOQLLSA-N
XLogP5.98
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide (CID 23642966) is 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide is O=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CO)C12SCCCS2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide?
The InChIKey is GMJFWYXEZYBWEY-NAGJOQLLSA-N. The full InChI is InChI=1S/C33H36F3NO5S2/c34-33(35,36)31(39)37-30-29(42-22-25-15-8-3-9-16-25)28(41-21-24-13-6-2-7-14-24)27(40-20-23-11-4-1-5-12-23)26(19-38)32(30)43-17-10-18-44-32/h1-9,11-16,26-30,38H,10,17-22H2,(H,37,39)/t26-,27+,28+,29-,30+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide?
2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide has a molecular weight of 647.78 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide is sourced from PubChem (CID 23642966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).