(2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol

C43H37F7N2O4 — CID 157167449

IUPAC(2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(CO)c3ccc(F)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(CO)c3ccc(C)cc3F)nc2)cc1
InChIInChI=1S/C22H20F3NO2.C21H17F4NO2/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(28,13-27)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(28,12-27)17-8-7-16(22)10-18(17)23/h3-12,27-28H,13H2,1-2H3;2-11,27-28H,12H2,1H3/t21-;20-/m01/s1
InChIKeyANBQWWBWDJEEHS-NZGRWZDJSA-N
MW778.77 g/mol
LogP8.78
Rot. Bonds10

About (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol

(2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol (PubChem CID 157167449) has the molecular formula C43H37F7N2O4 and a molecular weight of 778.77 g/mol. Its IUPAC name is (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol
PubChem CID157167449
Molecular FormulaC43H37F7N2O4
Molecular Weight778.77 g/mol
Exact Mass778.26
IUPAC Name(2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(CO)c3ccc(F)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(CO)c3ccc(C)cc3F)nc2)cc1
InChIInChI=1S/C22H20F3NO2.C21H17F4NO2/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(28,13-27)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(28,12-27)17-8-7-16(22)10-18(17)23/h3-12,27-28H,13H2,1-2H3;2-11,27-28H,12H2,1H3/t21-;20-/m01/s1
InChIKeyANBQWWBWDJEEHS-NZGRWZDJSA-N
XLogP8.78
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.77
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol with MolForge

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Related Compounds

SR2211
CID 51035449
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 71470550
1,1-Bis(2-fluoro-3-pyridinyl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
CID 137647028
(1R)-2,2-dipyridin-3-yl-1-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
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CID 432277
Diphenyl(1-(4-(pyridin-3-yl)phenethyl)piperidin-4-yl)methanol
CID 118322594
1,2-Diphenyl-1,2-di(3-pyridinyl)-1,2-ethanediol
CID 387101
(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 139121135
[1-[(4-Pyridin-2-ylphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 15452124
1-(4-Fluorophenyl)-1-(4-pyridin-4-ylphenyl)ethane-1,2-diol
CID 15737992
2,2-Dipyridin-3-yl-1-[2-[3-(trifluoromethyl)phenyl]pyridin-3-yl]ethanol
CID 16722296
4-(4-Fluorophenyl)-1-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperidin-4-ol
CID 19863494

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol?
The IUPAC name of (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol (CID 157167449) is (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol?
The canonical SMILES for (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol is Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(CO)c3ccc(F)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(CO)c3ccc(C)cc3F)nc2)cc1.
What is the InChIKey of (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol?
The InChIKey is ANBQWWBWDJEEHS-NZGRWZDJSA-N. The full InChI is InChI=1S/C22H20F3NO2.C21H17F4NO2/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(28,13-27)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(28,12-27)17-8-7-16(22)10-18(17)23/h3-12,27-28H,13H2,1-2H3;2-11,27-28H,12H2,1H3/t21-;20-/m01/s1.
What are the key properties of (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol?
(2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol has a molecular weight of 778.77 g/mol, XLogP of 8.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol is sourced from PubChem (CID 157167449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).