5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

C29H34FN3O — CID 167257706

IUPAC5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESC=Cc1ccc(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)cc1CN(C)C(C=C)CCC=O
InChIInChI=1S/C29H34FN3O/c1-4-23-9-10-25(18-27(23)21-32(3)28(5-2)7-6-16-34)24-12-14-33(15-13-24)20-22-8-11-29(30)26(17-22)19-31/h4-5,8-11,16-18,24,28H,1-2,6-7,12-15,20-21H2,3H3
InChIKeyIPHHTXVASKDZOE-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.69
Rot. Bonds11

About 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 167257706) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID167257706
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC Name5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESC=Cc1ccc(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)cc1CN(C)C(C=C)CCC=O
InChIInChI=1S/C29H34FN3O/c1-4-23-9-10-25(18-27(23)21-32(3)28(5-2)7-6-16-34)24-12-14-33(15-13-24)20-22-8-11-29(30)26(17-22)19-31/h4-5,8-11,16-18,24,28H,1-2,6-7,12-15,20-21H2,3H3
InChIKeyIPHHTXVASKDZOE-UHFFFAOYSA-N
XLogP5.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine
CID 167257666
1-benzyl-4-(4-ethenyl-3-ethylphenyl)piperidine
CID 167257719
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 107881893
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (CID 167257706) is 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is C=Cc1ccc(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)cc1CN(C)C(C=C)CCC=O.
What is the InChIKey of 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is IPHHTXVASKDZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c1-4-23-9-10-25(18-27(23)21-32(3)28(5-2)7-6-16-34)24-12-14-33(15-13-24)20-22-8-11-29(30)26(17-22)19-31/h4-5,8-11,16-18,24,28H,1-2,6-7,12-15,20-21H2,3H3.
What are the key properties of 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 459.61 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 167257706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).