3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride

C19H27Cl2F2N5O — CID 119868000

IUPAC3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCN(Cc2nccn2C(F)F)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C19H25F2N5O.2ClH/c1-14(17(22)15-5-3-2-4-6-15)18(27)25-11-9-24(10-12-25)13-16-23-7-8-26(16)19(20)21;;/h2-8,14,17,19H,9-13,22H2,1H3;2*1H
InChIKeyYTYRVLMPBWZTSB-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.10
Rot. Bonds6

About 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride

3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119868000) has the molecular formula C19H27Cl2F2N5O and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
PubChem CID119868000
Molecular FormulaC19H27Cl2F2N5O
Molecular Weight450.36 g/mol
Exact Mass449.16
IUPAC Name3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCN(Cc2nccn2C(F)F)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C19H25F2N5O.2ClH/c1-14(17(22)15-5-3-2-4-6-15)18(27)25-11-9-24(10-12-25)13-16-23-7-8-26(16)19(20)21;;/h2-8,14,17,19H,9-13,22H2,1H3;2*1H
InChIKeyYTYRVLMPBWZTSB-UHFFFAOYSA-N
XLogP3.10
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119827961
2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119867986
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704064
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
3-amino-2-methyl-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119835184
(1-aminocyclopentyl)-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868002
3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 80549933
3-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119877129
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride (CID 119868000) is 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride is CC(C(=O)N1CCN(Cc2nccn2C(F)F)CC1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is YTYRVLMPBWZTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O.2ClH/c1-14(17(22)15-5-3-2-4-6-15)18(27)25-11-9-24(10-12-25)13-16-23-7-8-26(16)19(20)21;;/h2-8,14,17,19H,9-13,22H2,1H3;2*1H.
What are the key properties of 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 450.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119868000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).