methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate

C21H20F2N6O3 — CID 30938244

IUPACmethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H20F2N6O3/c1-32-21(31)16-5-3-2-4-15(16)20(30)28-10-8-27(9-11-28)13-19-24-25-26-29(19)14-6-7-17(22)18(23)12-14/h2-7,12H,8-11,13H2,1H3
InChIKeyVNKPZBWLYVGKCW-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate

methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate (PubChem CID 30938244) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
PubChem CID30938244
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Namemethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H20F2N6O3/c1-32-21(31)16-5-3-2-4-15(16)20(30)28-10-8-27(9-11-28)13-19-24-25-26-29(19)14-6-7-17(22)18(23)12-14/h2-7,12H,8-11,13H2,1H3
InChIKeyVNKPZBWLYVGKCW-UHFFFAOYSA-N
XLogP1.69
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 30858257
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30938156
(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938148
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide
CID 29340563
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937567

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate (CID 30938244) is methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate?
The InChIKey is VNKPZBWLYVGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-32-21(31)16-5-3-2-4-15(16)20(30)28-10-8-27(9-11-28)13-19-24-25-26-29(19)14-6-7-17(22)18(23)12-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate?
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate has a molecular weight of 442.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 30938244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).