[1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

C21H23FN4O4 — CID 68525552

IUPAC[1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1F
InChIInChI=1S/C21H23FN4O4/c1-2-29-20-11-14(3-5-17(20)22)13-25-9-7-15(8-10-25)26-19-6-4-16(30-21(27)28)12-18(19)23-24-26/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,27,28)
InChIKeyDNZSNIZNIQGTIW-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.86
Rot. Bonds6

About [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

[1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (PubChem CID 68525552) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
PubChem CID68525552
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name[1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1F
InChIInChI=1S/C21H23FN4O4/c1-2-29-20-11-14(3-5-17(20)22)13-25-9-7-15(8-10-25)26-19-6-4-16(30-21(27)28)12-18(19)23-24-26/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,27,28)
InChIKeyDNZSNIZNIQGTIW-UHFFFAOYSA-N
XLogP3.86
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (CID 68525552) is [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is CCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1F.
What is the InChIKey of [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The InChIKey is DNZSNIZNIQGTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-2-29-20-11-14(3-5-17(20)22)13-25-9-7-15(8-10-25)26-19-6-4-16(30-21(27)28)12-18(19)23-24-26/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,27,28).
What are the key properties of [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
[1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate has a molecular weight of 414.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68525552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).