[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate

C26H20F4N2O4 — CID 90370887

IUPAC[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate
SMILESCC(C)(O)c1cn(-c2cccc(-c3ccc(OC(=O)O)c(F)c3)c2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H20F4N2O4/c1-25(2,35)22-14-32(23(31-22)18-8-3-4-9-19(18)26(28,29)30)17-7-5-6-15(12-17)16-10-11-21(20(27)13-16)36-24(33)34/h3-14,35H,1-2H3,(H,33,34)
InChIKeyDEFXUHJYXHKZDD-UHFFFAOYSA-N
MW500.45 g/mol
LogP6.65
Rot. Bonds5

About [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate

[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90370887) has the molecular formula C26H20F4N2O4 and a molecular weight of 500.45 g/mol. Its IUPAC name is [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate
PubChem CID90370887
Molecular FormulaC26H20F4N2O4
Molecular Weight500.45 g/mol
Exact Mass500.14
IUPAC Name[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate
SMILESCC(C)(O)c1cn(-c2cccc(-c3ccc(OC(=O)O)c(F)c3)c2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H20F4N2O4/c1-25(2,35)22-14-32(23(31-22)18-8-3-4-9-19(18)26(28,29)30)17-7-5-6-15(12-17)16-10-11-21(20(27)13-16)36-24(33)34/h3-14,35H,1-2H3,(H,33,34)
InChIKeyDEFXUHJYXHKZDD-UHFFFAOYSA-N
XLogP6.65
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[5-(2-fluoro-4-methoxyphenyl)-4-phenylimidazol-1-yl]-1-pyridin-3-ylethanol
CID 95149376
2-[2-(4-Methoxyphenyl)phenyl]-1-phenyl-5-[4-(trifluoromethyl)phenyl]imidazole
CID 101752120
5-(4-Methoxyphenyl)-1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]imidazole
CID 101752121
2-[4-[2-(4-Methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]phenyl]ethanol
CID 9863774
2-[3-(2,2'-Difluoro-4'-methoxybiphenyl-5-yl)-8-fluoroimidazo[1,2-alpha]pyridin-7-yl]propan-2-ol
CID 10024646
2-[8-Fluoro-3-(2-fluoro-3'-trifluoromethoxybiphenyl-5-yl)imidazo[1,2-alpha]pyridin-7-yl]propan-2-ol
CID 10388952
2-[8-Fluoro-3-(2-fluoro-2'-trifluoromethoxybiphenyl-5-yl)imidazo[1,2-alpha]pyridin-7-yl]propan-2-ol
CID 10456304
4-(5-Fluoro-2-methoxyphenyl)-1-[3-(5-fluoro-2-methoxyphenyl)phenyl]imidazole
CID 16666726
2-methyl-1-[4'-(trifluoromethoxy)[1,1'-biphenyl]-3-yl]-1-(1-trityl-1H-imidazol-4-yl)-1-propanol
CID 18668527
1-(3-Benzylimidazol-4-yl)-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pentan-1-ol
CID 19916904
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-2-phenylimidazol-1-yl)methyl]pentan-2-ol
CID 22398586
[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate
CID 57062538

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate (CID 90370887) is [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate is CC(C)(O)c1cn(-c2cccc(-c3ccc(OC(=O)O)c(F)c3)c2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is DEFXUHJYXHKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O4/c1-25(2,35)22-14-32(23(31-22)18-8-3-4-9-19(18)26(28,29)30)17-7-5-6-15(12-17)16-10-11-21(20(27)13-16)36-24(33)34/h3-14,35H,1-2H3,(H,33,34).
What are the key properties of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 500.45 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90370887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).