[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate

C21H26FN5O3 — CID 58181315

IUPAC[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(COC(=O)NN)cc3F)nc2)CC1
InChIInChI=1S/C21H26FN5O3/c1-15(28)26-8-10-27(11-9-26)19-7-6-18(24-13-19)5-4-17-3-2-16(12-20(17)22)14-30-21(29)25-23/h2-3,6-7,12-13H,4-5,8-11,14,23H2,1H3,(H,25,29)
InChIKeyDVIOLYYKMWVZQC-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.77
Rot. Bonds6

About [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate

[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate (PubChem CID 58181315) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate.

Molecular Properties

Compound Name[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate
PubChem CID58181315
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(COC(=O)NN)cc3F)nc2)CC1
InChIInChI=1S/C21H26FN5O3/c1-15(28)26-8-10-27(11-9-26)19-7-6-18(24-13-19)5-4-17-3-2-16(12-20(17)22)14-30-21(29)25-23/h2-3,6-7,12-13H,4-5,8-11,14,23H2,1H3,(H,25,29)
InChIKeyDVIOLYYKMWVZQC-UHFFFAOYSA-N
XLogP1.77
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate?
The IUPAC name of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate (CID 58181315) is [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate.
What is the SMILES notation for [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate?
The canonical SMILES for [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate is CC(=O)N1CCN(c2ccc(CCc3ccc(COC(=O)NN)cc3F)nc2)CC1.
What is the InChIKey of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate?
The InChIKey is DVIOLYYKMWVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-15(28)26-8-10-27(11-9-26)19-7-6-18(24-13-19)5-4-17-3-2-16(12-20(17)22)14-30-21(29)25-23/h2-3,6-7,12-13H,4-5,8-11,14,23H2,1H3,(H,25,29).
What are the key properties of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate?
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate has a molecular weight of 415.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]-3-fluorophenyl]methyl N-aminocarbamate is sourced from PubChem (CID 58181315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).