3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one

C13H14F3N3O — CID 117208817

IUPAC3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(C(F)(F)F)c2n1CC1CCCN1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)9-4-1-5-10-11(9)19(12(20)18-10)7-8-3-2-6-17-8/h1,4-5,8,17H,2-3,6-7H2,(H,18,20)
InChIKeyDCPKPHWCLNBIEJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.10
Rot. Bonds2

About 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one

3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117208817) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117208817
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(C(F)(F)F)c2n1CC1CCCN1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)9-4-1-5-10-11(9)19(12(20)18-10)7-8-3-2-6-17-8/h1,4-5,8,17H,2-3,6-7H2,(H,18,20)
InChIKeyDCPKPHWCLNBIEJ-UHFFFAOYSA-N
XLogP2.10
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262139
4-hydroxy-3-(pyrrolidin-2-ylmethyl)-1H-benzimidazol-2-one
CID 84796016
3-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208899
3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208607
3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262841
3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209111
3-(2-methoxyethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208518
3-[(4-hydroxyphenyl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209076
1-[[(2R)-pyrrolidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 95386384
N-[[(2R)-pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 175666321
1-[[(2S)-pyrrolidin-2-yl]methyl]quinolin-2-one
CID 102819783
4-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117209050

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117208817) is 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cccc(C(F)(F)F)c2n1CC1CCCN1.
What is the InChIKey of 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is DCPKPHWCLNBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)9-4-1-5-10-11(9)19(12(20)18-10)7-8-3-2-6-17-8/h1,4-5,8,17H,2-3,6-7H2,(H,18,20).
What are the key properties of 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 285.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).