2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine

C48H47F3N2O5 — CID 162515517

IUPAC2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine
SMILESCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1C(C)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C48H47F3N2O5/c1-33-25-39(41-26-53-43(27-52-41)48(49,50)51)23-24-40(33)34(2)44-46(56-30-37-19-11-5-12-20-37)47(57-31-38-21-13-6-14-22-38)45(55-29-36-17-9-4-10-18-36)42(58-44)32-54-28-35-15-7-3-8-16-35/h3-27,34,42,44-47H,28-32H2,1-2H3/t34?,42-,44-,45-,46-,47+/m1/s1
InChIKeyHBVDPZVDTDLBGS-QHKGEJGPSA-N
MW788.91 g/mol
LogP10.31
Rot. Bonds16

About 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine

2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine (PubChem CID 162515517) has the molecular formula C48H47F3N2O5 and a molecular weight of 788.91 g/mol. Its IUPAC name is 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine
PubChem CID162515517
Molecular FormulaC48H47F3N2O5
Molecular Weight788.91 g/mol
Exact Mass788.34
IUPAC Name2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine
SMILESCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1C(C)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C48H47F3N2O5/c1-33-25-39(41-26-53-43(27-52-41)48(49,50)51)23-24-40(33)34(2)44-46(56-30-37-19-11-5-12-20-37)47(57-31-38-21-13-6-14-22-38)45(55-29-36-17-9-4-10-18-36)42(58-44)32-54-28-35-15-7-3-8-16-35/h3-27,34,42,44-47H,28-32H2,1-2H3/t34?,42-,44-,45-,46-,47+/m1/s1
InChIKeyHBVDPZVDTDLBGS-QHKGEJGPSA-N
XLogP10.31
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.91
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine?
The IUPAC name of 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine (CID 162515517) is 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine is Cc1cc(-c2cnc(C(F)(F)F)cn2)ccc1C(C)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine?
The InChIKey is HBVDPZVDTDLBGS-QHKGEJGPSA-N. The full InChI is InChI=1S/C48H47F3N2O5/c1-33-25-39(41-26-53-43(27-52-41)48(49,50)51)23-24-40(33)34(2)44-46(56-30-37-19-11-5-12-20-37)47(57-31-38-21-13-6-14-22-38)45(55-29-36-17-9-4-10-18-36)42(58-44)32-54-28-35-15-7-3-8-16-35/h3-27,34,42,44-47H,28-32H2,1-2H3/t34?,42-,44-,45-,46-,47+/m1/s1.
What are the key properties of 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine?
2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine has a molecular weight of 788.91 g/mol, XLogP of 10.31, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]phenyl]-5-(trifluoromethyl)pyrazine is sourced from PubChem (CID 162515517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).