1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine

C24H29FN6O2 — CID 650318

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
SMILESCC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H29FN6O2/c1-17(2)23(24-26-27-28-31(24)15-18-3-6-20(25)7-4-18)30-11-9-29(10-12-30)14-19-5-8-21-22(13-19)33-16-32-21/h3-8,13,17,23H,9-12,14-16H2,1-2H3
InChIKeyRTRQFNIJVIMWIH-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.10
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine (PubChem CID 650318) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
PubChem CID650318
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
SMILESCC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H29FN6O2/c1-17(2)23(24-26-27-28-31(24)15-18-3-6-20(25)7-4-18)30-11-9-29(10-12-30)14-19-5-8-21-22(13-19)33-16-32-21/h3-8,13,17,23H,9-12,14-16H2,1-2H3
InChIKeyRTRQFNIJVIMWIH-UHFFFAOYSA-N
XLogP3.10
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
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-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-chloro-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 651379
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-ethyl-piperazine
CID 6602654
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine (CID 650318) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine is CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine?
The InChIKey is RTRQFNIJVIMWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-17(2)23(24-26-27-28-31(24)15-18-3-6-20(25)7-4-18)30-11-9-29(10-12-30)14-19-5-8-21-22(13-19)33-16-32-21/h3-8,13,17,23H,9-12,14-16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine has a molecular weight of 452.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine is sourced from PubChem (CID 650318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).