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

C28H31FN4O3 — CID 122439259

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

ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate (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 Nameethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate
PubChem CID122439259
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Nameethyl 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
XLogP4.07
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate (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 ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate?
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 ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate 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 ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 122439259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).