1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C21H22F2N6O2 — CID 30938201

IUPAC1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F2N6O2/c1-31-17-5-2-15(3-6-17)12-21(30)28-10-8-27(9-11-28)14-20-24-25-26-29(20)16-4-7-18(22)19(23)13-16/h2-7,13H,8-12,14H2,1H3
InChIKeyYKQYAUCEDROVDK-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.84
Rot. Bonds6

About 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 30938201) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID30938201
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F2N6O2/c1-31-17-5-2-15(3-6-17)12-21(30)28-10-8-27(9-11-28)14-20-24-25-26-29(20)16-4-7-18(22)19(23)13-16/h2-7,13H,8-12,14H2,1H3
InChIKeyYKQYAUCEDROVDK-UHFFFAOYSA-N
XLogP1.84
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 30858259
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 30937631
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 30858257
2-(4-fluorophenyl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30857695
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 30936964
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 30938201) is 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is YKQYAUCEDROVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-31-17-5-2-15(3-6-17)12-21(30)28-10-8-27(9-11-28)14-20-24-25-26-29(20)16-4-7-18(22)19(23)13-16/h2-7,13H,8-12,14H2,1H3.
What are the key properties of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 428.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 30938201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).