5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one

C13H13F3N4O — CID 115502117

IUPAC5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESNc1nc2cc(C(F)(F)F)ccc2n1CC1CCC(=O)N1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)7-1-3-10-9(5-7)19-12(17)20(10)6-8-2-4-11(21)18-8/h1,3,5,8H,2,4,6H2,(H2,17,19)(H,18,21)
InChIKeyCXBMCJWNBDRIBO-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.92
Rot. Bonds2

About 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one

5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 115502117) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID115502117
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESNc1nc2cc(C(F)(F)F)ccc2n1CC1CCC(=O)N1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)7-1-3-10-9(5-7)19-12(17)20(10)6-8-2-4-11(21)18-8/h1,3,5,8H,2,4,6H2,(H2,17,19)(H,18,21)
InChIKeyCXBMCJWNBDRIBO-UHFFFAOYSA-N
XLogP1.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one (CID 115502117) is 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one is Nc1nc2cc(C(F)(F)F)ccc2n1CC1CCC(=O)N1.
What is the InChIKey of 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is CXBMCJWNBDRIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)7-1-3-10-9(5-7)19-12(17)20(10)6-8-2-4-11(21)18-8/h1,3,5,8H,2,4,6H2,(H2,17,19)(H,18,21).
What are the key properties of 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one?
5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 298.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 115502117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).