ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate

C28H31FN4O3 — CID 174795113

IUPACethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate
SMILESCCOC(=O)CN(C=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C28H31FN4O3/c1-2-36-28(35)20-33(21-34)32-15-13-31(14-16-32)27-7-5-22(6-8-27)3-4-23-17-25(19-26(29)18-23)24-9-11-30-12-10-24/h5-12,17-19,21H,2-4,13-16,20H2,1H3
InChIKeyCCIKBJBKFHXQJD-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.73
Rot. Bonds10

About ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate

ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate (PubChem CID 174795113) 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]piperazin-1-yl]-formylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate
PubChem CID174795113
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Nameethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate
SMILESCCOC(=O)CN(C=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C28H31FN4O3/c1-2-36-28(35)20-33(21-34)32-15-13-31(14-16-32)27-7-5-22(6-8-27)3-4-23-17-25(19-26(29)18-23)24-9-11-30-12-10-24/h5-12,17-19,21H,2-4,13-16,20H2,1H3
InChIKeyCCIKBJBKFHXQJD-UHFFFAOYSA-N
XLogP3.73
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate with MolForge

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Related Compounds

2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid
CID 154195180
tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate
CID 122439265
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 109026004
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate
CID 49435772
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
ethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetate
CID 54921268
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate?
The IUPAC name of ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate (CID 174795113) is ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate is CCOC(=O)CN(C=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]piperazin-1-yl]-formylamino]acetate?
The InChIKey is CCIKBJBKFHXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-2-36-28(35)20-33(21-34)32-15-13-31(14-16-32)27-7-5-22(6-8-27)3-4-23-17-25(19-26(29)18-23)24-9-11-30-12-10-24/h5-12,17-19,21H,2-4,13-16,20H2,1H3.
What are the key properties of ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate?
ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate has a molecular weight of 490.58 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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]piperazin-1-yl]-formylamino]acetate is sourced from PubChem (CID 174795113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).