4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

C33H38FN3 — CID 134513322

IUPAC4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C2CCC2)c(/C(C)=N/C2=C(C)CCCC2)c1)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C33H38FN3/c1-23-7-4-5-10-32(23)36-24(2)31-21-28(13-16-30(31)27-8-6-9-27)25(3)37-19-17-33(34,18-20-37)29-14-11-26(22-35)12-15-29/h11-16,21,27H,3-10,17-20H2,1-2H3/b36-24+
InChIKeyUDYPFBJPUJBDBD-XBQJKBNESA-N
MW495.69 g/mol
LogP8.41
Rot. Bonds6

About 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513322) has the molecular formula C33H38FN3 and a molecular weight of 495.69 g/mol. Its IUPAC name is 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513322
Molecular FormulaC33H38FN3
Molecular Weight495.69 g/mol
Exact Mass495.30
IUPAC Name4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C2CCC2)c(/C(C)=N/C2=C(C)CCCC2)c1)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C33H38FN3/c1-23-7-4-5-10-32(23)36-24(2)31-21-28(13-16-30(31)27-8-6-9-27)25(3)37-19-17-33(34,18-20-37)29-14-11-26(22-35)12-15-29/h11-16,21,27H,3-10,17-20H2,1-2H3/b36-24+
InChIKeyUDYPFBJPUJBDBD-XBQJKBNESA-N
XLogP8.41
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513322) is 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is C=C(c1ccc(C2CCC2)c(/C(C)=N/C2=C(C)CCCC2)c1)N1CCC(F)(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is UDYPFBJPUJBDBD-XBQJKBNESA-N. The full InChI is InChI=1S/C33H38FN3/c1-23-7-4-5-10-32(23)36-24(2)31-21-28(13-16-30(31)27-8-6-9-27)25(3)37-19-17-33(34,18-20-37)29-14-11-26(22-35)12-15-29/h11-16,21,27H,3-10,17-20H2,1-2H3/b36-24+.
What are the key properties of 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 495.69 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-cyclobutyl-3-[C-methyl-N-(2-methylcyclohexen-1-yl)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).