2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C16H20F2N4OS — CID 87013825

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCN(CC(=O)N1CCCC1c1cccs1)Cc1nccn1C(F)F
InChIInChI=1S/C16H20F2N4OS/c1-20(10-14-19-6-8-22(14)16(17)18)11-15(23)21-7-2-4-12(21)13-5-3-9-24-13/h3,5-6,8-9,12,16H,2,4,7,10-11H2,1H3
InChIKeyVVHNPEJPLLMWQD-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.14
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 87013825) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID87013825
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCN(CC(=O)N1CCCC1c1cccs1)Cc1nccn1C(F)F
InChIInChI=1S/C16H20F2N4OS/c1-20(10-14-19-6-8-22(14)16(17)18)11-15(23)21-7-2-4-12(21)13-5-3-9-24-13/h3,5-6,8-9,12,16H,2,4,7,10-11H2,1H3
InChIKeyVVHNPEJPLLMWQD-UHFFFAOYSA-N
XLogP3.14
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 87013825) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CN(CC(=O)N1CCCC1c1cccs1)Cc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is VVHNPEJPLLMWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/c1-20(10-14-19-6-8-22(14)16(17)18)11-15(23)21-7-2-4-12(21)13-5-3-9-24-13/h3,5-6,8-9,12,16H,2,4,7,10-11H2,1H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 87013825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).