(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane

C94H84F12N8O4Si2 — CID 158976157

IUPAC(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
SMILES[C-]#[N+][C@@](O)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@@](O[Si](C)(C)C)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@](O)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@](O[Si](C)(C)C)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1
InChIInChI=1S/2C25H25F3N2OSi.2C22H17F3N2O/c2*1-17-7-10-19(11-8-17)20-12-14-23(30-16-20)24(27,28)25(29-3,31-32(4,5)6)21-13-9-18(2)15-22(21)26;2*1-14-4-7-16(8-5-14)17-9-11-20(27-13-17)21(24,25)22(28,26-3)18-10-6-15(2)12-19(18)23/h2*7-16H,1-2,4-6H3;2*4-13,28H,1-2H3/t2*25-;2*22-/m1010/s1
InChIKeyJOKOGCIWLCRASN-JDOFULERSA-N
MW1673.91 g/mol
LogP25.16
Rot. Bonds20

About (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane

(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane (PubChem CID 158976157) has the molecular formula C94H84F12N8O4Si2 and a molecular weight of 1673.91 g/mol. Its IUPAC name is (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane.

Molecular Properties

Compound Name(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
PubChem CID158976157
Molecular FormulaC94H84F12N8O4Si2
Molecular Weight1673.91 g/mol
Exact Mass1672.60
IUPAC Name(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
SMILES[C-]#[N+][C@@](O)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@@](O[Si](C)(C)C)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@](O)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@](O[Si](C)(C)C)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1
InChIInChI=1S/2C25H25F3N2OSi.2C22H17F3N2O/c2*1-17-7-10-19(11-8-17)20-12-14-23(30-16-20)24(27,28)25(29-3,31-32(4,5)6)21-13-9-18(2)15-22(21)26;2*1-14-4-7-16(8-5-14)17-9-11-20(27-13-17)21(24,25)22(28,26-3)18-10-6-15(2)12-19(18)23/h2*7-16H,1-2,4-6H3;2*4-13,28H,1-2H3/t2*25-;2*22-/m1010/s1
InChIKeyJOKOGCIWLCRASN-JDOFULERSA-N
XLogP25.16
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001673.91
LogP ≤ 525.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane with MolForge

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Related Compounds

(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 139121135
[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol
CID 146961314
(2R)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
CID 157086797
(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
(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-methylphenyl)-2-pyridinyl]propane-1,2-diol
CID 157167450
(2R)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;(2S)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;(2S)-3-amino-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-2-phenylpropan-2-ol;(2R)-3-amino-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-2-phenylpropan-2-ol
CID 157179865
(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane
CID 157373386
(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;methane
CID 157707913
(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol
CID 158116979
[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-1-(2,4-difluorophenyl)-2,2-difluoro-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
CID 158232250
[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1R)-1-(2,4-difluorophenyl)-2,2-difluoro-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
CID 158232252
[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-1-(2,4-difluorophenyl)-2,2-difluoro-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
CID 158232253

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane?
The IUPAC name of (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane (CID 158976157) is (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane.
What is the SMILES notation for (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane?
The canonical SMILES for (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane is [C-]#[N+][C@@](O)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@@](O[Si](C)(C)C)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@](O)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.[C-]#[N+][C@](O[Si](C)(C)C)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.
What is the InChIKey of (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane?
The InChIKey is JOKOGCIWLCRASN-JDOFULERSA-N. The full InChI is InChI=1S/2C25H25F3N2OSi.2C22H17F3N2O/c2*1-17-7-10-19(11-8-17)20-12-14-23(30-16-20)24(27,28)25(29-3,31-32(4,5)6)21-13-9-18(2)15-22(21)26;2*1-14-4-7-16(8-5-14)17-9-11-20(27-13-17)21(24,25)22(28,26-3)18-10-6-15(2)12-19(18)23/h2*7-16H,1-2,4-6H3;2*4-13,28H,1-2H3/t2*25-;2*22-/m1010/s1.
What are the key properties of (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane?
(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane has a molecular weight of 1673.91 g/mol, XLogP of 25.16, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane is sourced from PubChem (CID 158976157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).