2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol

C20H23F3N4O2S — CID 23724134

IUPAC2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol
SMILESCc1csc(N2CCCC2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1
InChIInChI=1S/C20H23F3N4O2S/c1-13-12-30-19(24-13)27-6-2-3-17(27)18-25-15-11-14(20(21,22)23)4-5-16(15)26(18)7-9-29-10-8-28/h4-5,11-12,17,28H,2-3,6-10H2,1H3
InChIKeyICFNYIGWXLZHJT-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.17
Rot. Bonds7

About 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol

2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol (PubChem CID 23724134) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol
PubChem CID23724134
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC Name2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol
SMILESCc1csc(N2CCCC2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1
InChIInChI=1S/C20H23F3N4O2S/c1-13-12-30-19(24-13)27-6-2-3-17(27)18-25-15-11-14(20(21,22)23)4-5-16(15)26(18)7-9-29-10-8-28/h4-5,11-12,17,28H,2-3,6-10H2,1H3
InChIKeyICFNYIGWXLZHJT-UHFFFAOYSA-N
XLogP4.17
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol (CID 23724134) is 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol is Cc1csc(N2CCCC2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1.
What is the InChIKey of 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is ICFNYIGWXLZHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-13-12-30-19(24-13)27-6-2-3-17(27)18-25-15-11-14(20(21,22)23)4-5-16(15)26(18)7-9-29-10-8-28/h4-5,11-12,17,28H,2-3,6-10H2,1H3.
What are the key properties of 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 440.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 23724134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).