QCADWGMSRYOLJK-ONEGZZNKSA-N

Name: QCADWGMSRYOLJK-ONEGZZNKSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₂₉FN₄O₃ — CID 122451514

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 2-[[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carbonyl]amino]acetate

SMILESCCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1

InChIInChI=1S/C28H29FN4O3/c1-2-36-27(34)20-31-28(35)33-15-13-32(14-16-33)26-7-5-21(6-8-26)3-4-22-17-24(19-25(29)18-22)23-9-11-30-12-10-23/h3-12,17-19H,2,13-16,20H2,1H3,(H,31,35)/b4-3+

InChIKeyQCADWGMSRYOLJK-ONEGZZNKSA-N

MW488.56 g/mol

LogP4.45

Rot. Bonds7

About QCADWGMSRYOLJK-ONEGZZNKSA-N

QCADWGMSRYOLJK-ONEGZZNKSA-N (PubChem CID 122451514) has the molecular formula C₂₈H₂₉FN₄O₃ and a molecular weight of 488.56 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Name	QCADWGMSRYOLJK-ONEGZZNKSA-N
PubChem CID	122451514
Molecular Formula	C₂₈H₂₉FN₄O₃
Molecular Weight	488.56 g/mol
Exact Mass	488.22
IUPAC Name	ethyl 2-[[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carbonyl]amino]acetate
SMILES	CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChI	InChI=1S/C28H29FN4O3/c1-2-36-27(34)20-31-28(35)33-15-13-32(14-16-33)26-7-5-21(6-8-26)3-4-22-17-24(19-25(29)18-22)23-9-11-30-12-10-23/h3-12,17-19H,2,13-16,20H2,1H3,(H,31,35)/b4-3+
InChIKey	QCADWGMSRYOLJK-ONEGZZNKSA-N
XLogP	4.45
TPSA	74.77 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of QCADWGMSRYOLJK-ONEGZZNKSA-N?

The IUPAC name of QCADWGMSRYOLJK-ONEGZZNKSA-N (CID 122451514) is ethyl 2-[[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carbonyl]amino]acetate.

What is the SMILES notation for QCADWGMSRYOLJK-ONEGZZNKSA-N?

The canonical SMILES for QCADWGMSRYOLJK-ONEGZZNKSA-N is CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1.

What is the InChIKey of QCADWGMSRYOLJK-ONEGZZNKSA-N?

The InChIKey is QCADWGMSRYOLJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-2-36-27(34)20-31-28(35)33-15-13-32(14-16-33)26-7-5-21(6-8-26)3-4-22-17-24(19-25(29)18-22)23-9-11-30-12-10-23/h3-12,17-19H,2,13-16,20H2,1H3,(H,31,35)/b4-3+.

What are the key properties of QCADWGMSRYOLJK-ONEGZZNKSA-N?

QCADWGMSRYOLJK-ONEGZZNKSA-N has a molecular weight of 488.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for QCADWGMSRYOLJK-ONEGZZNKSA-N is sourced from PubChem (CID 122451514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122451514 — identifiers, structure, computed properties (public domain)

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