ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate

C18H23F2N7O3 — CID 29340547

IUPACethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H23F2N7O3/c1-2-30-17(28)5-6-21-18(29)26-9-7-25(8-10-26)12-16-22-23-24-27(16)13-3-4-14(19)15(20)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,21,29)
InChIKeyXCBMTZRDFXODPB-UHFFFAOYSA-N
MW423.42 g/mol
LogP0.72
Rot. Bonds7

About ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate

ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate (PubChem CID 29340547) has the molecular formula C18H23F2N7O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
PubChem CID29340547
Molecular FormulaC18H23F2N7O3
Molecular Weight423.42 g/mol
Exact Mass423.18
IUPAC Nameethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H23F2N7O3/c1-2-30-17(28)5-6-21-18(29)26-9-7-25(8-10-26)12-16-22-23-24-27(16)13-3-4-14(19)15(20)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,21,29)
InChIKeyXCBMTZRDFXODPB-UHFFFAOYSA-N
XLogP0.72
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate with MolForge

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Related Compounds

1-[1-[(1-Tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 1445081
1-(tert-butyl)-3-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)urea
CID 18566072
methyl 4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxylate
CID 30858285
2-ethoxy-1-(4-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)ethanone
CID 30937011
Methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
CID 51086868
2-[5-[1-(acetylamino)butyl]-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 72889459
ethyl 4-((1-(3-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxylate
CID 30858080
1-(tert-butyl)-3-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)urea
CID 16799325
1-cyclohexyl-3-{[1-(4-fluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea
CID 16799326
1-(4-fluorophenyl)-3-((1-phenyl-1H-tetrazol-5-yl)methyl)urea
CID 18565981
1-(2-fluorophenyl)-3-((1-phenyl-1H-tetrazol-5-yl)methyl)urea
CID 18565987
1-(2,6-difluorophenyl)-3-((1-phenyl-1H-tetrazol-5-yl)methyl)urea
CID 18565993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate (CID 29340547) is ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
The InChIKey is XCBMTZRDFXODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O3/c1-2-30-17(28)5-6-21-18(29)26-9-7-25(8-10-26)12-16-22-23-24-27(16)13-3-4-14(19)15(20)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,21,29).
What are the key properties of ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate has a molecular weight of 423.42 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 29340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).