4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C24H22BrF3N4O2 — CID 11237952

IUPAC4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCOc1ccc(Nc2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C24H22BrF3N4O2/c1-23(2,3)14-7-5-6-8-18(14)34-21-16(9-10-19(31-21)33-4)29-22-30-17-12-13(24(26,27)28)11-15(25)20(17)32-22/h5-12H,1-4H3,(H2,29,30,32)
InChIKeyAZEJOZHMZCHZDC-UHFFFAOYSA-N
MW535.36 g/mol
LogP7.58
Rot. Bonds5

About 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11237952) has the molecular formula C24H22BrF3N4O2 and a molecular weight of 535.36 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11237952
Molecular FormulaC24H22BrF3N4O2
Molecular Weight535.36 g/mol
Exact Mass534.09
IUPAC Name4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCOc1ccc(Nc2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C24H22BrF3N4O2/c1-23(2,3)14-7-5-6-8-18(14)34-21-16(9-10-19(31-21)33-4)29-22-30-17-12-13(24(26,27)28)11-15(25)20(17)32-22/h5-12H,1-4H3,(H2,29,30,32)
InChIKeyAZEJOZHMZCHZDC-UHFFFAOYSA-N
XLogP7.58
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11237952) is 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is COc1ccc(Nc2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c(Oc2ccccc2C(C)(C)C)n1.
What is the InChIKey of 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is AZEJOZHMZCHZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O2/c1-23(2,3)14-7-5-6-8-18(14)34-21-16(9-10-19(31-21)33-4)29-22-30-17-12-13(24(26,27)28)11-15(25)20(17)32-22/h5-12H,1-4H3,(H2,29,30,32).
What are the key properties of 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 535.36 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11237952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).