4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol

C42H40F3N3O3 — CID 68668307

IUPAC4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1)C(O)CO
InChIInChI=1S/C42H40F3N3O3/c1-40(2,37(50)28-49)24-35-27-48(42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33)38(47-35)25-41(51,39(44)45)30-20-18-29(19-21-30)36-23-22-34(43)26-46-36/h3-23,26-27,37,39,49-51H,24-25,28H2,1-2H3
InChIKeySTENVCCAYSDSGE-UHFFFAOYSA-N
MW691.79 g/mol
LogP7.54
Rot. Bonds13

About 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol

4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol (PubChem CID 68668307) has the molecular formula C42H40F3N3O3 and a molecular weight of 691.79 g/mol. Its IUPAC name is 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol
PubChem CID68668307
Molecular FormulaC42H40F3N3O3
Molecular Weight691.79 g/mol
Exact Mass691.30
IUPAC Name4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1)C(O)CO
InChIInChI=1S/C42H40F3N3O3/c1-40(2,37(50)28-49)24-35-27-48(42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33)38(47-35)25-41(51,39(44)45)30-20-18-29(19-21-30)36-23-22-34(43)26-46-36/h3-23,26-27,37,39,49-51H,24-25,28H2,1-2H3
InChIKeySTENVCCAYSDSGE-UHFFFAOYSA-N
XLogP7.54
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol (CID 68668307) is 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol is CC(C)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1)C(O)CO.
What is the InChIKey of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol?
The InChIKey is STENVCCAYSDSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F3N3O3/c1-40(2,37(50)28-49)24-35-27-48(42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33)38(47-35)25-41(51,39(44)45)30-20-18-29(19-21-30)36-23-22-34(43)26-46-36/h3-23,26-27,37,39,49-51H,24-25,28H2,1-2H3.
What are the key properties of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol?
4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol has a molecular weight of 691.79 g/mol, XLogP of 7.54, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 68668307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).