1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

C21H26F2N4O3 — CID 112806100

IUPAC1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCN(Cc3nccn3C(F)F)CC2)cc1
InChIInChI=1S/C21H26F2N4O3/c1-2-30-17-5-3-16(4-6-17)18(28)7-8-20(29)26-13-11-25(12-14-26)15-19-24-9-10-27(19)21(22)23/h3-6,9-10,21H,2,7-8,11-15H2,1H3
InChIKeyMQHVHKRHJAFMCT-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.98
Rot. Bonds9

About 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione (PubChem CID 112806100) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
PubChem CID112806100
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCN(Cc3nccn3C(F)F)CC2)cc1
InChIInChI=1S/C21H26F2N4O3/c1-2-30-17-5-3-16(4-6-17)18(28)7-8-20(29)26-13-11-25(12-14-26)15-19-24-9-10-27(19)21(22)23/h3-6,9-10,21H,2,7-8,11-15H2,1H3
InChIKeyMQHVHKRHJAFMCT-UHFFFAOYSA-N
XLogP2.98
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704064
N-[4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 78832007
3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 126800766
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642249
2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119867986
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119520572
methyl 1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 4800489
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione (CID 112806100) is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCN(Cc3nccn3C(F)F)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The InChIKey is MQHVHKRHJAFMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-2-30-17-5-3-16(4-6-17)18(28)7-8-20(29)26-13-11-25(12-14-26)15-19-24-9-10-27(19)21(22)23/h3-6,9-10,21H,2,7-8,11-15H2,1H3.
What are the key properties of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione has a molecular weight of 420.46 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 112806100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).