[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate

C25H27FN6O3 — CID 122525707

IUPAC[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate
SMILES[H]/N=C/N(/N=N/[H])c1ccc(CC(=O)N2CCC(CCc3ccc(F)c(C#N)c3)(OC(C)=O)CC2)cc1
InChIInChI=1S/C25H27FN6O3/c1-18(33)35-25(9-8-20-4-7-23(26)21(14-20)16-27)10-12-31(13-11-25)24(34)15-19-2-5-22(6-3-19)32(17-28)30-29/h2-7,14,17,28-29H,8-13,15H2,1H3/b28-17+,30-29+
InChIKeyKWRVNZFKTOHJEJ-UMJYARSTSA-N
MW478.53 g/mol
LogP4.16
Rot. Bonds9

About [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate

[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate (PubChem CID 122525707) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate
PubChem CID122525707
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate
SMILES[H]/N=C/N(/N=N/[H])c1ccc(CC(=O)N2CCC(CCc3ccc(F)c(C#N)c3)(OC(C)=O)CC2)cc1
InChIInChI=1S/C25H27FN6O3/c1-18(33)35-25(9-8-20-4-7-23(26)21(14-20)16-27)10-12-31(13-11-25)24(34)15-19-2-5-22(6-3-19)32(17-28)30-29/h2-7,14,17,28-29H,8-13,15H2,1H3/b28-17+,30-29+
InChIKeyKWRVNZFKTOHJEJ-UMJYARSTSA-N
XLogP4.16
TPSA133.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 89444996
2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile
CID 123783814
2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile
CID 78094703
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
CID 86730457
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid
CID 89442964
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate?
The IUPAC name of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate (CID 122525707) is [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate.
What is the SMILES notation for [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate?
The canonical SMILES for [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate is [H]/N=C/N(/N=N/[H])c1ccc(CC(=O)N2CCC(CCc3ccc(F)c(C#N)c3)(OC(C)=O)CC2)cc1.
What is the InChIKey of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate?
The InChIKey is KWRVNZFKTOHJEJ-UMJYARSTSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-18(33)35-25(9-8-20-4-7-23(26)21(14-20)16-27)10-12-31(13-11-25)24(34)15-19-2-5-22(6-3-19)32(17-28)30-29/h2-7,14,17,28-29H,8-13,15H2,1H3/b28-17+,30-29+.
What are the key properties of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate?
[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate has a molecular weight of 478.53 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate is sourced from PubChem (CID 122525707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).