N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide

C44H43F3N4O6 — CID 23241399

IUPACN-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide
SMILES[N-]=[N+]=N[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C44H43F3N4O6/c45-44(46,47)42(52)49-40-37(50-51-48)38(54-27-33-18-8-2-9-19-33)39(55-28-34-20-10-3-11-21-34)41(56-29-35-22-12-4-13-23-35)43(40,57-30-36-24-14-5-15-25-36)31-53-26-32-16-6-1-7-17-32/h1-25,37-41H,26-31H2,(H,49,52)/t37-,38-,39+,40+,41-,43+/m0/s1
InChIKeyHYPKRPVNZPWOQZ-BADIJOOUSA-N
MW780.84 g/mol
LogP8.65
Rot. Bonds18

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

N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 23241399) has the molecular formula C44H43F3N4O6 and a molecular weight of 780.84 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID23241399
Molecular FormulaC44H43F3N4O6
Molecular Weight780.84 g/mol
Exact Mass780.31
IUPAC NameN-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide
SMILES[N-]=[N+]=N[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C44H43F3N4O6/c45-44(46,47)42(52)49-40-37(50-51-48)38(54-27-33-18-8-2-9-19-33)39(55-28-34-20-10-3-11-21-34)41(56-29-35-22-12-4-13-23-35)43(40,57-30-36-24-14-5-15-25-36)31-53-26-32-16-6-1-7-17-32/h1-25,37-41H,26-31H2,(H,49,52)/t37-,38-,39+,40+,41-,43+/m0/s1
InChIKeyHYPKRPVNZPWOQZ-BADIJOOUSA-N
XLogP8.65
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide (CID 23241399) is N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide is [N-]=[N+]=N[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is HYPKRPVNZPWOQZ-BADIJOOUSA-N. The full InChI is InChI=1S/C44H43F3N4O6/c45-44(46,47)42(52)49-40-37(50-51-48)38(54-27-33-18-8-2-9-19-33)39(55-28-34-20-10-3-11-21-34)41(56-29-35-22-12-4-13-23-35)43(40,57-30-36-24-14-5-15-25-36)31-53-26-32-16-6-1-7-17-32/h1-25,37-41H,26-31H2,(H,49,52)/t37-,38-,39+,40+,41-,43+/m0/s1.
What are the key properties of N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide?
N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 780.84 g/mol, XLogP of 8.65, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 23241399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).