4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride

C21H20Cl3FN2O3 — CID 3055012

IUPAC4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
SMILESCl.O=c1oc(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H19Cl2FN2O3.ClH/c22-15-11-16(23)13-18(12-15)26-9-7-25(8-10-26)6-5-19-20(29-21(27)28-19)14-1-3-17(24)4-2-14;/h1-4,11-13H,5-10H2;1H
InChIKeyHHLJUPLCCFWROZ-UHFFFAOYSA-N
MW473.76 g/mol
LogP5.13
Rot. Bonds5

About 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride

4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride (PubChem CID 3055012) has the molecular formula C21H20Cl3FN2O3 and a molecular weight of 473.76 g/mol. Its IUPAC name is 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
PubChem CID3055012
Molecular FormulaC21H20Cl3FN2O3
Molecular Weight473.76 g/mol
Exact Mass472.05
IUPAC Name4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
SMILESCl.O=c1oc(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H19Cl2FN2O3.ClH/c22-15-11-16(23)13-18(12-15)26-9-7-25(8-10-26)6-5-19-20(29-21(27)28-19)14-1-3-17(24)4-2-14;/h1-4,11-13H,5-10H2;1H
InChIKeyHHLJUPLCCFWROZ-UHFFFAOYSA-N
XLogP5.13
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.76
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
CID 45262961
4-(4-fluorophenyl)-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;dihydrochloride
CID 23328989
4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
CID 45265540
4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
CID 70593621
4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
CID 3055010
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbaldehyde;hydrochloride
CID 141054261
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
1-(4-chlorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865204

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
The IUPAC name of 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride (CID 3055012) is 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride.
What is the SMILES notation for 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
The canonical SMILES for 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride is Cl.O=c1oc(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(-c2ccc(F)cc2)o1.
What is the InChIKey of 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
The InChIKey is HHLJUPLCCFWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3.ClH/c22-15-11-16(23)13-18(12-15)26-9-7-25(8-10-26)6-5-19-20(29-21(27)28-19)14-1-3-17(24)4-2-14;/h1-4,11-13H,5-10H2;1H.
What are the key properties of 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride has a molecular weight of 473.76 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride is sourced from PubChem (CID 3055012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).