YNQRDDLLOZVPMU-UHFFFAOYSA-N

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

C₂₈H₃₁FN₄O₃ — CID 122439259

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

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

SMILESCCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1

InChIInChI=1S/C28H31FN4O3/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/h5-12,17-19H,2-4,13-16,20H2,1H3,(H,31,35)

InChIKeyYNQRDDLLOZVPMU-UHFFFAOYSA-N

MW490.58 g/mol

LogP4.07

Rot. Bonds8

About YNQRDDLLOZVPMU-UHFFFAOYSA-N

YNQRDDLLOZVPMU-UHFFFAOYSA-N (PubChem CID 122439259) has the molecular formula C₂₈H₃₁FN₄O₃ and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Name	YNQRDDLLOZVPMU-UHFFFAOYSA-N
PubChem CID	122439259
Molecular Formula	C₂₈H₃₁FN₄O₃
Molecular Weight	490.58 g/mol
Exact Mass	490.24
IUPAC Name	ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate
SMILES	CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChI	InChI=1S/C28H31FN4O3/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/h5-12,17-19H,2-4,13-16,20H2,1H3,(H,31,35)
InChIKey	YNQRDDLLOZVPMU-UHFFFAOYSA-N
XLogP	4.07
TPSA	74.77 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of YNQRDDLLOZVPMU-UHFFFAOYSA-N?

The IUPAC name of YNQRDDLLOZVPMU-UHFFFAOYSA-N (CID 122439259) is ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate.

What is the SMILES notation for YNQRDDLLOZVPMU-UHFFFAOYSA-N?

The canonical SMILES for YNQRDDLLOZVPMU-UHFFFAOYSA-N is CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.

What is the InChIKey of YNQRDDLLOZVPMU-UHFFFAOYSA-N?

The InChIKey is YNQRDDLLOZVPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/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/h5-12,17-19H,2-4,13-16,20H2,1H3,(H,31,35).

What are the key properties of YNQRDDLLOZVPMU-UHFFFAOYSA-N?

YNQRDDLLOZVPMU-UHFFFAOYSA-N has a molecular weight of 490.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for YNQRDDLLOZVPMU-UHFFFAOYSA-N is sourced from PubChem (CID 122439259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122439259 — identifiers, structure, computed properties (public domain)

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