2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide

C44H44F3NO7 — CID 23241394

About 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide

2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide (PubChem CID 23241394) has the molecular formula C44H44F3NO7 and a molecular weight of 755.83 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide
• PubChem CID: 23241394
• Molecular Formula: C44H44F3NO7
• Molecular Weight: 755.83 g/mol
• Exact Mass: 755.31
• IUPAC Name: 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide
• SMILES: O=C(N[C@@H]1[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@H]1O)C(F)(F)F
• InChI: InChI=1S/C44H44F3NO7/c45-44(46,47)42(50)48-37-38(52-27-33-18-8-2-9-19-33)39(53-28-34-20-10-3-11-21-34)41(54-29-35-22-12-4-13-23-35)43(40(37)49,55-30-36-24-14-5-15-25-36)31-51-26-32-16-6-1-7-17-32/h1-25,37-41,49H,26-31H2,(H,48,50)/t37-,38+,39?,40+,41+,43-/m1/s1
• InChIKey: IZWKJJVUOZRUNJ-IUOIPRTNSA-N
• XLogP: 7.34
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.83
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide (CID 23241394) is 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide is O=C(N[C@@H]1[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@H]1O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide?

The InChIKey is IZWKJJVUOZRUNJ-IUOIPRTNSA-N. The full InChI is InChI=1S/C44H44F3NO7/c45-44(46,47)42(50)48-37-38(52-27-33-18-8-2-9-19-33)39(53-28-34-20-10-3-11-21-34)41(54-29-35-22-12-4-13-23-35)43(40(37)49,55-30-36-24-14-5-15-25-36)31-51-26-32-16-6-1-7-17-32/h1-25,37-41,49H,26-31H2,(H,48,50)/t37-,38+,39?,40+,41+,43-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide?

2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide has a molecular weight of 755.83 g/mol, XLogP of 7.34, 17 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-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide is sourced from PubChem (CID 23241394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).