[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone

C24H28ClFN2O3 — CID 87920494

IUPAC[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone
SMILESCCCC(O)CC1C(=C=O)N(COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O3/c1-2-3-21(30)14-23-24(16-29)28(17-31-22-10-6-19(25)7-11-22)13-12-27(23)15-18-4-8-20(26)9-5-18/h4-11,21,23,30H,2-3,12-15,17H2,1H3
InChIKeyPSPGXFXWEIYCDD-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.27
Rot. Bonds9

About [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone

[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone (PubChem CID 87920494) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone
PubChem CID87920494
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Name[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone
SMILESCCCC(O)CC1C(=C=O)N(COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O3/c1-2-3-21(30)14-23-24(16-29)28(17-31-22-10-6-19(25)7-11-22)13-12-27(23)15-18-4-8-20(26)9-5-18/h4-11,21,23,30H,2-3,12-15,17H2,1H3
InChIKeyPSPGXFXWEIYCDD-UHFFFAOYSA-N
XLogP4.27
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone
CID 87920586
[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone
CID 87920539
[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone
CID 174532447
N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 174532753
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone
CID 22264958
1-[(3R)-3-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 54269547
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
CID 22264908
methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
CID 87920681
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
2-(4-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 25057052

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone?
The IUPAC name of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone (CID 87920494) is [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone.
What is the SMILES notation for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone?
The canonical SMILES for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone is CCCC(O)CC1C(=C=O)N(COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone?
The InChIKey is PSPGXFXWEIYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-2-3-21(30)14-23-24(16-29)28(17-31-22-10-6-19(25)7-11-22)13-12-27(23)15-18-4-8-20(26)9-5-18/h4-11,21,23,30H,2-3,12-15,17H2,1H3.
What are the key properties of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone?
[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone has a molecular weight of 446.95 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone is sourced from PubChem (CID 87920494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).