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

C49H49F3N2O5 — CID 165157918

IUPAC2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine
SMILESCC[C@H](c1ccc(-c2cnc(C(F)(F)F)cn2)cc1C)[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C49H49F3N2O5/c1-3-40(41-25-24-39(26-34(41)2)42-27-54-44(28-53-42)49(50,51)52)45-47(57-31-37-20-12-6-13-21-37)48(58-32-38-22-14-7-15-23-38)46(56-30-36-18-10-5-11-19-36)43(59-45)33-55-29-35-16-8-4-9-17-35/h4-28,40,43,45-48H,3,29-33H2,1-2H3/t40-,43?,45-,46-,47?,48+/m1/s1
InChIKeyBDNQCRXHOJEUOC-CGBUUPDNSA-N
MW802.93 g/mol
LogP10.70
Rot. Bonds17

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

2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine (PubChem CID 165157918) has the molecular formula C49H49F3N2O5 and a molecular weight of 802.93 g/mol. Its IUPAC name is 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine
PubChem CID165157918
Molecular FormulaC49H49F3N2O5
Molecular Weight802.93 g/mol
Exact Mass802.36
IUPAC Name2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine
SMILESCC[C@H](c1ccc(-c2cnc(C(F)(F)F)cn2)cc1C)[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C49H49F3N2O5/c1-3-40(41-25-24-39(26-34(41)2)42-27-54-44(28-53-42)49(50,51)52)45-47(57-31-37-20-12-6-13-21-37)48(58-32-38-22-14-7-15-23-38)46(56-30-36-18-10-5-11-19-36)43(59-45)33-55-29-35-16-8-4-9-17-35/h4-28,40,43,45-48H,3,29-33H2,1-2H3/t40-,43?,45-,46-,47?,48+/m1/s1
InChIKeyBDNQCRXHOJEUOC-CGBUUPDNSA-N
XLogP10.70
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine?
The IUPAC name of 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine (CID 165157918) is 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine is CC[C@H](c1ccc(-c2cnc(C(F)(F)F)cn2)cc1C)[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine?
The InChIKey is BDNQCRXHOJEUOC-CGBUUPDNSA-N. The full InChI is InChI=1S/C49H49F3N2O5/c1-3-40(41-25-24-39(26-34(41)2)42-27-54-44(28-53-42)49(50,51)52)45-47(57-31-37-20-12-6-13-21-37)48(58-32-38-22-14-7-15-23-38)46(56-30-36-18-10-5-11-19-36)43(59-45)33-55-29-35-16-8-4-9-17-35/h4-28,40,43,45-48H,3,29-33H2,1-2H3/t40-,43?,45-,46-,47?,48+/m1/s1.
What are the key properties of 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine?
2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine has a molecular weight of 802.93 g/mol, XLogP of 10.70, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(1R)-1-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]phenyl]-5-(trifluoromethyl)pyrazine is sourced from PubChem (CID 165157918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).