3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one

C14H16F3N3O — CID 117208607

IUPAC3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCN1CCC(Cn2c(=O)[nH]c3cccc(C(F)(F)F)c32)C1
InChIInChI=1S/C14H16F3N3O/c1-19-6-5-9(7-19)8-20-12-10(14(15,16)17)3-2-4-11(12)18-13(20)21/h2-4,9H,5-8H2,1H3,(H,18,21)
InChIKeyOONJTPMABFGIIY-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.30
Rot. Bonds2

About 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one

3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117208607) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117208607
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCN1CCC(Cn2c(=O)[nH]c3cccc(C(F)(F)F)c32)C1
InChIInChI=1S/C14H16F3N3O/c1-19-6-5-9(7-19)8-20-12-10(14(15,16)17)3-2-4-11(12)18-13(20)21/h2-4,9H,5-8H2,1H3,(H,18,21)
InChIKeyOONJTPMABFGIIY-UHFFFAOYSA-N
XLogP2.30
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208899
4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208626
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208652
4-hydroxy-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208678
3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208817
3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209111
3-(2-methoxyethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208518
5-fluoro-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208118
3-[(4-hydroxyphenyl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209076
4-methoxy-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208684
3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 167034776
3-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262139

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117208607) is 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one is CN1CCC(Cn2c(=O)[nH]c3cccc(C(F)(F)F)c32)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is OONJTPMABFGIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-19-6-5-9(7-19)8-20-12-10(14(15,16)17)3-2-4-11(12)18-13(20)21/h2-4,9H,5-8H2,1H3,(H,18,21).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 299.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).