3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

C27H37FN4O — CID 10004020

IUPAC3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C27H37FN4O/c1-22(27(33)24-6-4-3-5-7-24)20-30-14-16-31(17-15-30)21-26(23-8-10-25(28)11-9-23)32-18-12-29(2)13-19-32/h3-11,22,26H,12-21H2,1-2H3
InChIKeyKNHNIKFGCWUBOJ-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.25
Rot. Bonds8

About 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one (PubChem CID 10004020) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
PubChem CID10004020
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C27H37FN4O/c1-22(27(33)24-6-4-3-5-7-24)20-30-14-16-31(17-15-30)21-26(23-8-10-25(28)11-9-23)32-18-12-29(2)13-19-32/h3-11,22,26H,12-21H2,1-2H3
InChIKeyKNHNIKFGCWUBOJ-UHFFFAOYSA-N
XLogP3.25
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
N-[(6-fluoro-3'-{[(3S)-3-methyl-1-piperazinyl]methyl}-3-biphenylyl)methyl]-3-(4-piperidinylmethyl)benzamide
CID 11504490
Dpi-221
CID 9891642
1-Propanone, 3,3'-(1,4-piperazinediyl)bis(2-methyl-1-phenyl-
CID 97802
2-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 11407133
(2-Fluorophenyl)-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 754219
N-[1-(2-fluorobenzyl)piperidin-3-yl]-N,3,5-trimethylbenzamide
CID 23723670
Piperazine, 1-(2-fluorobenzoyl)-4-diphenylacetyl-
CID 579768
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
CID 6916035
1-(4-Fluoro-phenyl)-2-(1-phenethyl-piperidin-4-yl)-ethanone
CID 10381687
N-(2-phenylethyl)-4-(4-fluorobenzoyl)piperidine
CID 10470715

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one (CID 10004020) is 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one is CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The InChIKey is KNHNIKFGCWUBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-22(27(33)24-6-4-3-5-7-24)20-30-14-16-31(17-15-30)21-26(23-8-10-25(28)11-9-23)32-18-12-29(2)13-19-32/h3-11,22,26H,12-21H2,1-2H3.
What are the key properties of 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one has a molecular weight of 452.62 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 10004020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).