1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine

C26H26ClFN2O3 — CID 42867963

IUPAC1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(CCC(Oc3ccccc3Cl)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H26ClFN2O3/c27-22-3-1-2-4-24(22)33-23(19-5-10-25-26(17-19)32-18-31-25)11-12-29-13-15-30(16-14-29)21-8-6-20(28)7-9-21/h1-10,17,23H,11-16,18H2
InChIKeyIBURWVOTYPCGFQ-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.54
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine

1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine (PubChem CID 42867963) has the molecular formula C26H26ClFN2O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine
PubChem CID42867963
Molecular FormulaC26H26ClFN2O3
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(CCC(Oc3ccccc3Cl)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H26ClFN2O3/c27-22-3-1-2-4-24(22)33-23(19-5-10-25-26(17-19)32-18-31-25)11-12-29-13-15-30(16-14-29)21-8-6-20(28)7-9-21/h1-10,17,23H,11-16,18H2
InChIKeyIBURWVOTYPCGFQ-UHFFFAOYSA-N
XLogP5.54
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867967
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
CID 42867943
4-[3-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)propyl]morpholine
CID 42867771
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
CID 92998363
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
CID 9079135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine (CID 42867963) is 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine is Fc1ccc(N2CCN(CCC(Oc3ccccc3Cl)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is IBURWVOTYPCGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3/c27-22-3-1-2-4-24(22)33-23(19-5-10-25-26(17-19)32-18-31-25)11-12-29-13-15-30(16-14-29)21-8-6-20(28)7-9-21/h1-10,17,23H,11-16,18H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine?
1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 468.96 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 42867963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).