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

C42H37F6N3O2 — CID 86638505

IUPAC4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol
SMILESCC(C)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1)C(O)C(F)(F)F
InChIInChI=1S/C42H37F6N3O2/c1-39(2,37(52)42(46,47)48)24-34-27-51(41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32)36(50-34)25-40(53,38(44)45)29-20-18-28(19-21-29)35-23-22-33(43)26-49-35/h3-23,26-27,37-38,52-53H,24-25H2,1-2H3
InChIKeyLIOGXINQWIFHDN-UHFFFAOYSA-N
MW729.77 g/mol
LogP9.11
Rot. Bonds12

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

4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol (PubChem CID 86638505) has the molecular formula C42H37F6N3O2 and a molecular weight of 729.77 g/mol. Its IUPAC name is 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol
PubChem CID86638505
Molecular FormulaC42H37F6N3O2
Molecular Weight729.77 g/mol
Exact Mass729.28
IUPAC Name4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol
SMILESCC(C)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1)C(O)C(F)(F)F
InChIInChI=1S/C42H37F6N3O2/c1-39(2,37(52)42(46,47)48)24-34-27-51(41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32)36(50-34)25-40(53,38(44)45)29-20-18-28(19-21-29)35-23-22-33(43)26-49-35/h3-23,26-27,37-38,52-53H,24-25H2,1-2H3
InChIKeyLIOGXINQWIFHDN-UHFFFAOYSA-N
XLogP9.11
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.77
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol?
The IUPAC name of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol (CID 86638505) is 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol?
The canonical SMILES for 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol is CC(C)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)n1)C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol?
The InChIKey is LIOGXINQWIFHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F6N3O2/c1-39(2,37(52)42(46,47)48)24-34-27-51(41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32)36(50-34)25-40(53,38(44)45)29-20-18-28(19-21-29)35-23-22-33(43)26-49-35/h3-23,26-27,37-38,52-53H,24-25H2,1-2H3.
What are the key properties of 4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol?
4-[2-[3,3-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropyl]-1-tritylimidazol-4-yl]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol has a molecular weight of 729.77 g/mol, XLogP of 9.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,1,1-trifluoro-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 86638505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).