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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
CID 173153274
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-methoxy-N-methyl-N-[2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]ethyl]ethanamine
CID 155472720
1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanone
CID 166824574
2-[bromo(difluoro)methyl]-6-methoxy-1H-benzimidazole
CID 119085033
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
CID 162474142
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
sodium;hydride;2-[[4-(2-methoxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 173309556
C18H21N3NaO3S
CID 131849629
1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanol
CID 163442412
2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886

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).