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

C17H22F2N6O — CID 30858211

IUPAC1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N6O/c1-17(2,3)16(26)24-8-6-23(7-9-24)11-15-20-21-22-25(15)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyMMSJXQFWPCINPK-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.63
Rot. Bonds3

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

1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 30858211) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID30858211
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N6O/c1-17(2,3)16(26)24-8-6-23(7-9-24)11-15-20-21-22-25(15)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyMMSJXQFWPCINPK-UHFFFAOYSA-N
XLogP1.63
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 30858211) is 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MMSJXQFWPCINPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O/c1-17(2,3)16(26)24-8-6-23(7-9-24)11-15-20-21-22-25(15)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 364.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 30858211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).