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

C41H38F3N3O2 — CID 68668071

IUPAC3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1
InChIInChI=1S/C41H38F3N3O2/c1-39(2,28-48)24-35-27-47(41(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33)37(46-35)25-40(49,38(43)44)30-20-18-29(19-21-30)36-23-22-34(42)26-45-36/h3-23,26-27,38,48-49H,24-25,28H2,1-2H3
InChIKeyUJAPHRPKZCVMHC-UHFFFAOYSA-N
MW661.77 g/mol
LogP8.18
Rot. Bonds12

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

3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol (PubChem CID 68668071) has the molecular formula C41H38F3N3O2 and a molecular weight of 661.77 g/mol. Its IUPAC name is 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol
PubChem CID68668071
Molecular FormulaC41H38F3N3O2
Molecular Weight661.77 g/mol
Exact Mass661.29
IUPAC Name3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1
InChIInChI=1S/C41H38F3N3O2/c1-39(2,28-48)24-35-27-47(41(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33)37(46-35)25-40(49,38(43)44)30-20-18-29(19-21-30)36-23-22-34(42)26-45-36/h3-23,26-27,38,48-49H,24-25,28H2,1-2H3
InChIKeyUJAPHRPKZCVMHC-UHFFFAOYSA-N
XLogP8.18
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol (CID 68668071) is 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol is CC(C)(CO)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1.
What is the InChIKey of 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is UJAPHRPKZCVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F3N3O2/c1-39(2,28-48)24-35-27-47(41(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33)37(46-35)25-40(49,38(43)44)30-20-18-29(19-21-30)36-23-22-34(42)26-45-36/h3-23,26-27,38,48-49H,24-25,28H2,1-2H3.
What are the key properties of 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol?
3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 661.77 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 68668071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).