[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

C18H10F4N4O4 — CID 90329275

IUPAC[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(Oc4ccc(F)cc4)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C18H10F4N4O4/c19-9-1-3-10(4-2-9)29-15-6-14-13(5-12(15)18(20,21)22)24-16(25-14)26-8-11(7-23-26)30-17(27)28/h1-8H,(H,24,25)(H,27,28)
InChIKeyUKTSLRIPYOPWQD-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.76
Rot. Bonds4

About [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 90329275) has the molecular formula C18H10F4N4O4 and a molecular weight of 422.29 g/mol. Its IUPAC name is [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID90329275
Molecular FormulaC18H10F4N4O4
Molecular Weight422.29 g/mol
Exact Mass422.06
IUPAC Name[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(Oc4ccc(F)cc4)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C18H10F4N4O4/c19-9-1-3-10(4-2-9)29-15-6-14-13(5-12(15)18(20,21)22)24-16(25-14)26-8-11(7-23-26)30-17(27)28/h1-8H,(H,24,25)(H,27,28)
InChIKeyUKTSLRIPYOPWQD-UHFFFAOYSA-N
XLogP4.76
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 90329275) is [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is O=C(O)Oc1cnn(-c2nc3cc(Oc4ccc(F)cc4)c(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is UKTSLRIPYOPWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N4O4/c19-9-1-3-10(4-2-9)29-15-6-14-13(5-12(15)18(20,21)22)24-16(25-14)26-8-11(7-23-26)30-17(27)28/h1-8H,(H,24,25)(H,27,28).
What are the key properties of [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 422.29 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 90329275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).