4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

C26H29FN4 — CID 134513179

IUPAC4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=N/N=C(\C)c1cc(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1CC
InChIInChI=1S/C26H29FN4/c1-6-22-15-18(2)24(16-25(22)19(3)30-29-5)20(4)31-13-11-26(27,12-14-31)23-9-7-21(17-28)8-10-23/h7-10,15-16H,4-6,11-14H2,1-3H3/b30-19+
InChIKeyCWZLXCAWIODVSF-NDZAJKAJSA-N
MW416.54 g/mol
LogP5.79
Rot. Bonds6

About 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513179) has the molecular formula C26H29FN4 and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513179
Molecular FormulaC26H29FN4
Molecular Weight416.54 g/mol
Exact Mass416.24
IUPAC Name4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=N/N=C(\C)c1cc(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1CC
InChIInChI=1S/C26H29FN4/c1-6-22-15-18(2)24(16-25(22)19(3)30-29-5)20(4)31-13-11-26(27,12-14-31)23-9-7-21(17-28)8-10-23/h7-10,15-16H,4-6,11-14H2,1-3H3/b30-19+
InChIKeyCWZLXCAWIODVSF-NDZAJKAJSA-N
XLogP5.79
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[10-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
CID 20262365
(2Z)-2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
CID 20262367
2-[10-(4-Methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
CID 53742422
2-[9-(4-Methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
CID 54224485
1-Butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile
CID 70421886
1-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]ethanimine
CID 123974219
4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 126514558
4-[1-[1-(2,4-Dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513183
4-[1-[1-[4-Ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513200
4-[4-Fluoro-1-[1-(4-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513267
4-[1-[1-(2,4-Dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile
CID 134513272
4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513322

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513179) is 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is C=N/N=C(\C)c1cc(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1CC.
What is the InChIKey of 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is CWZLXCAWIODVSF-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H29FN4/c1-6-22-15-18(2)24(16-25(22)19(3)30-29-5)20(4)31-13-11-26(27,12-14-31)23-9-7-21(17-28)8-10-23/h7-10,15-16H,4-6,11-14H2,1-3H3/b30-19+.
What are the key properties of 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 416.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).