1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one

C22H25F2N7O — CID 166044432

IUPAC1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one
SMILESNCC(Cn1nnn(Cc2cccc(-c3ccc(N4CCNCC4)cc3)c2)c1=O)=C(F)F
InChIInChI=1S/C22H25F2N7O/c23-21(24)19(13-25)15-31-22(32)30(27-28-31)14-16-2-1-3-18(12-16)17-4-6-20(7-5-17)29-10-8-26-9-11-29/h1-7,12,26H,8-11,13-15,25H2
InChIKeyPDSMAUIKKFNESC-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.67
Rot. Bonds7

About 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one (PubChem CID 166044432) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one
PubChem CID166044432
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one
SMILESNCC(Cn1nnn(Cc2cccc(-c3ccc(N4CCNCC4)cc3)c2)c1=O)=C(F)F
InChIInChI=1S/C22H25F2N7O/c23-21(24)19(13-25)15-31-22(32)30(27-28-31)14-16-2-1-3-18(12-16)17-4-6-20(7-5-17)29-10-8-26-9-11-29/h1-7,12,26H,8-11,13-15,25H2
InChIKeyPDSMAUIKKFNESC-UHFFFAOYSA-N
XLogP1.67
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one?
The IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one (CID 166044432) is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one?
The canonical SMILES for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one is NCC(Cn1nnn(Cc2cccc(-c3ccc(N4CCNCC4)cc3)c2)c1=O)=C(F)F.
What is the InChIKey of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one?
The InChIKey is PDSMAUIKKFNESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c23-21(24)19(13-25)15-31-22(32)30(27-28-31)14-16-2-1-3-18(12-16)17-4-6-20(7-5-17)29-10-8-26-9-11-29/h1-7,12,26H,8-11,13-15,25H2.
What are the key properties of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one?
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one has a molecular weight of 441.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]tetrazol-5-one is sourced from PubChem (CID 166044432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).