1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine

C22H25FN6O2 — CID 648059

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
SMILESCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-19(28-11-9-27(10-12-28)18-6-4-17(23)5-7-18)22-24-25-26-29(22)14-16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,2,9-12,14-15H2,1H3
InChIKeyBLEAGDQCDRKTLY-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.86
Rot. Bonds6

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

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine (PubChem CID 648059) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
PubChem CID648059
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
SMILESCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-19(28-11-9-27(10-12-28)18-6-4-17(23)5-7-18)22-24-25-26-29(22)14-16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,2,9-12,14-15H2,1H3
InChIKeyBLEAGDQCDRKTLY-UHFFFAOYSA-N
XLogP2.86
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-[(3,4-Dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2,3-dihydroindole
CID 651316
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 651386
1-{(4-Methoxy-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 653553

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine (CID 648059) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine is CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is BLEAGDQCDRKTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-2-19(28-11-9-27(10-12-28)18-6-4-17(23)5-7-18)22-24-25-26-29(22)14-16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,2,9-12,14-15H2,1H3.
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 424.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 648059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).