2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C28H28F2N4O — CID 28628434

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C28H28F2N4O/c29-24-10-6-22(7-11-24)28(23-8-12-25(30)13-9-23)33-18-16-32(17-19-33)20-27(35)34-26(14-15-31-34)21-4-2-1-3-5-21/h1-13,15,26,28H,14,16-20H2/t26-/m0/s1
InChIKeyFSAGXORCKZIPSO-SANMLTNESA-N
MW474.56 g/mol
LogP4.63
Rot. Bonds6

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 28628434) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID28628434
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C28H28F2N4O/c29-24-10-6-22(7-11-24)28(23-8-12-25(30)13-9-23)33-18-16-32(17-19-33)20-27(35)34-26(14-15-31-34)21-4-2-1-3-5-21/h1-13,15,26,28H,14,16-20H2/t26-/m0/s1
InChIKeyFSAGXORCKZIPSO-SANMLTNESA-N
XLogP4.63
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 69478677
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7354378
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 40769241
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
CID 131869061
CID 131869061
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone
CID 10278043
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one
CID 59178296
6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 89474500
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 28628434) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1N=CC[C@H]1c1ccccc1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FSAGXORCKZIPSO-SANMLTNESA-N. The full InChI is InChI=1S/C28H28F2N4O/c29-24-10-6-22(7-11-24)28(23-8-12-25(30)13-9-23)33-18-16-32(17-19-33)20-27(35)34-26(14-15-31-34)21-4-2-1-3-5-21/h1-13,15,26,28H,14,16-20H2/t26-/m0/s1.
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 474.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 28628434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).