3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide

C22H23F3N4O3 — CID 45239314

IUPAC3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide
SMILESCn1c(CNC(=O)CCC2(Cc3ccco3)CCC(=O)N2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H23F3N4O3/c1-29-17-5-4-14(22(23,24)25)11-16(17)27-18(29)13-26-19(30)6-8-21(9-7-20(31)28-21)12-15-3-2-10-32-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,30)(H,28,31)
InChIKeyQLTMDMIBOIWAOQ-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.47
Rot. Bonds7

About 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide

3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide (PubChem CID 45239314) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide
PubChem CID45239314
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide
SMILESCn1c(CNC(=O)CCC2(Cc3ccco3)CCC(=O)N2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H23F3N4O3/c1-29-17-5-4-14(22(23,24)25)11-16(17)27-18(29)13-26-19(30)6-8-21(9-7-20(31)28-21)12-15-3-2-10-32-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,30)(H,28,31)
InChIKeyQLTMDMIBOIWAOQ-UHFFFAOYSA-N
XLogP3.47
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide?
The IUPAC name of 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide (CID 45239314) is 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide?
The canonical SMILES for 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide is Cn1c(CNC(=O)CCC2(Cc3ccco3)CCC(=O)N2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide?
The InChIKey is QLTMDMIBOIWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-29-17-5-4-14(22(23,24)25)11-16(17)27-18(29)13-26-19(30)6-8-21(9-7-20(31)28-21)12-15-3-2-10-32-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,30)(H,28,31).
What are the key properties of 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide?
3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide has a molecular weight of 448.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide is sourced from PubChem (CID 45239314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).