4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol

C21H28F3N3O2 — CID 145056840

IUPAC4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol
SMILESCCc1[nH]c(C2CCCN2C)nc1-c1ccc(OCCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c1-3-16-19(26-20(25-16)17-7-6-10-27(17)2)14-8-9-18(29-12-5-4-11-28)15(13-14)21(22,23)24/h8-9,13,17,28H,3-7,10-12H2,1-2H3,(H,25,26)
InChIKeyVETSTJVHBPCBFP-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.58
Rot. Bonds8

About 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol

4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol (PubChem CID 145056840) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol
PubChem CID145056840
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol
SMILESCCc1[nH]c(C2CCCN2C)nc1-c1ccc(OCCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c1-3-16-19(26-20(25-16)17-7-6-10-27(17)2)14-8-9-18(29-12-5-4-11-28)15(13-14)21(22,23)24/h8-9,13,17,28H,3-7,10-12H2,1-2H3,(H,25,26)
InChIKeyVETSTJVHBPCBFP-UHFFFAOYSA-N
XLogP4.58
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol?
The IUPAC name of 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol (CID 145056840) is 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol.
What is the SMILES notation for 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol?
The canonical SMILES for 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol is CCc1[nH]c(C2CCCN2C)nc1-c1ccc(OCCCCO)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol?
The InChIKey is VETSTJVHBPCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-3-16-19(26-20(25-16)17-7-6-10-27(17)2)14-8-9-18(29-12-5-4-11-28)15(13-14)21(22,23)24/h8-9,13,17,28H,3-7,10-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol?
4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol has a molecular weight of 411.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-ethyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)phenoxy]butan-1-ol is sourced from PubChem (CID 145056840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).