[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol

C21H16BrF3N4O3 — CID 21037199

IUPAC[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol
SMILESCn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(CO)c3)ccc21
InChIInChI=1S/C21H16BrF3N4O3/c1-29-18-5-3-14(31-15-6-7-26-13(9-15)11-30)10-17(18)28-20(29)27-16-4-2-12(22)8-19(16)32-21(23,24)25/h2-10,30H,11H2,1H3,(H,27,28)
InChIKeyDETIBBQRZTWZOT-UHFFFAOYSA-N
MW509.28 g/mol
LogP5.66
Rot. Bonds6

About [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol

[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol (PubChem CID 21037199) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 g/mol. Its IUPAC name is [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol
PubChem CID21037199
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol
SMILESCn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(CO)c3)ccc21
InChIInChI=1S/C21H16BrF3N4O3/c1-29-18-5-3-14(31-15-6-7-26-13(9-15)11-30)10-17(18)28-20(29)27-16-4-2-12(22)8-19(16)32-21(23,24)25/h2-10,30H,11H2,1H3,(H,27,28)
InChIKeyDETIBBQRZTWZOT-UHFFFAOYSA-N
XLogP5.66
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.28
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
The IUPAC name of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol (CID 21037199) is [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol.
What is the SMILES notation for [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
The canonical SMILES for [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol is Cn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(CO)c3)ccc21.
What is the InChIKey of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
The InChIKey is DETIBBQRZTWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O3/c1-29-18-5-3-14(31-15-6-7-26-13(9-15)11-30)10-17(18)28-20(29)27-16-4-2-12(22)8-19(16)32-21(23,24)25/h2-10,30H,11H2,1H3,(H,27,28).
What are the key properties of [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol?
[4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol has a molecular weight of 509.28 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanol is sourced from PubChem (CID 21037199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).