2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride

C13H23Cl2F2N5O — CID 119867986

IUPAC2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
SMILESCC(C)(N)C(=O)N1CCN(Cc2nccn2C(F)F)CC1.Cl.Cl
InChIInChI=1S/C13H21F2N5O.2ClH/c1-13(2,16)11(21)19-7-5-18(6-8-19)9-10-17-3-4-20(10)12(14)15;;/h3-4,12H,5-9,16H2,1-2H3;2*1H
InChIKeyVCDIGZXEPGNBQJ-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.50
Rot. Bonds4

About 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride

2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride (PubChem CID 119867986) has the molecular formula C13H23Cl2F2N5O and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
PubChem CID119867986
Molecular FormulaC13H23Cl2F2N5O
Molecular Weight374.26 g/mol
Exact Mass373.12
IUPAC Name2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
SMILESCC(C)(N)C(=O)N1CCN(Cc2nccn2C(F)F)CC1.Cl.Cl
InChIInChI=1S/C13H21F2N5O.2ClH/c1-13(2,16)11(21)19-7-5-18(6-8-19)9-10-17-3-4-20(10)12(14)15;;/h3-4,12H,5-9,16H2,1-2H3;2*1H
InChIKeyVCDIGZXEPGNBQJ-UHFFFAOYSA-N
XLogP1.50
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride (CID 119867986) is 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride is CC(C)(N)C(=O)N1CCN(Cc2nccn2C(F)F)CC1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride?
The InChIKey is VCDIGZXEPGNBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N5O.2ClH/c1-13(2,16)11(21)19-7-5-18(6-8-19)9-10-17-3-4-20(10)12(14)15;;/h3-4,12H,5-9,16H2,1-2H3;2*1H.
What are the key properties of 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride?
2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride has a molecular weight of 374.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119867986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).