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

C20H19ClF2N6O2 — CID 30858242

IUPAC2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H19ClF2N6O2/c21-14-1-4-16(5-2-14)31-13-20(30)28-9-7-27(8-10-28)12-19-24-25-26-29(19)15-3-6-17(22)18(23)11-15/h1-6,11H,7-10,12-13H2
InChIKeyVPDNVAFJUFJLAA-UHFFFAOYSA-N
MW448.86 g/mol
LogP2.32
Rot. Bonds6

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

2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 30858242) has the molecular formula C20H19ClF2N6O2 and a molecular weight of 448.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID30858242
Molecular FormulaC20H19ClF2N6O2
Molecular Weight448.86 g/mol
Exact Mass448.12
IUPAC Name2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H19ClF2N6O2/c21-14-1-4-16(5-2-14)31-13-20(30)28-9-7-27(8-10-28)12-19-24-25-26-29(19)15-3-6-17(22)18(23)11-15/h1-6,11H,7-10,12-13H2
InChIKeyVPDNVAFJUFJLAA-UHFFFAOYSA-N
XLogP2.32
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 30858242) is 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is VPDNVAFJUFJLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O2/c21-14-1-4-16(5-2-14)31-13-20(30)28-9-7-27(8-10-28)12-19-24-25-26-29(19)15-3-6-17(22)18(23)11-15/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 448.86 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30858242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).