1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol

C21H24F3N3O4 — CID 166824623

IUPAC1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol
SMILESCOCCCOc1ccnc(CC(C)(O)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C21H24F3N3O4/c1-13-17(25-8-7-18(13)30-10-4-9-29-3)12-20(2,28)19-26-15-6-5-14(11-16(15)27-19)31-21(22,23)24/h5-8,11,28H,4,9-10,12H2,1-3H3,(H,26,27)
InChIKeyDWPHWAQCJORHEG-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.03
Rot. Bonds9

About 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol

1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol (PubChem CID 166824623) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol
PubChem CID166824623
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol
SMILESCOCCCOc1ccnc(CC(C)(O)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C21H24F3N3O4/c1-13-17(25-8-7-18(13)30-10-4-9-29-3)12-20(2,28)19-26-15-6-5-14(11-16(15)27-19)31-21(22,23)24/h5-8,11,28H,4,9-10,12H2,1-3H3,(H,26,27)
InChIKeyDWPHWAQCJORHEG-UHFFFAOYSA-N
XLogP4.03
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol?
The IUPAC name of 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol (CID 166824623) is 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol is COCCCOc1ccnc(CC(C)(O)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1C.
What is the InChIKey of 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol?
The InChIKey is DWPHWAQCJORHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-13-17(25-8-7-18(13)30-10-4-9-29-3)12-20(2,28)19-26-15-6-5-14(11-16(15)27-19)31-21(22,23)24/h5-8,11,28H,4,9-10,12H2,1-3H3,(H,26,27).
What are the key properties of 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol?
1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol has a molecular weight of 439.43 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 166824623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).