4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

C32H39FN4 — CID 126514558

IUPAC4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C2CCC2)c(/C(C)=N/N=C(\C)CCCC)c1)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H39FN4/c1-5-6-8-23(2)35-36-24(3)31-21-28(13-16-30(31)27-9-7-10-27)25(4)37-19-17-32(33,18-20-37)29-14-11-26(22-34)12-15-29/h11-16,21,27H,4-10,17-20H2,1-3H3/b35-23+,36-24+
InChIKeyKTLRWJWJJJDWDV-VJTPSNAYSA-N
MW498.69 g/mol
LogP8.13
Rot. Bonds9

About 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 126514558) has the molecular formula C32H39FN4 and a molecular weight of 498.69 g/mol. Its IUPAC name is 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID126514558
Molecular FormulaC32H39FN4
Molecular Weight498.69 g/mol
Exact Mass498.32
IUPAC Name4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C2CCC2)c(/C(C)=N/N=C(\C)CCCC)c1)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H39FN4/c1-5-6-8-23(2)35-36-24(3)31-21-28(13-16-30(31)27-9-7-10-27)25(4)37-19-17-32(33,18-20-37)29-14-11-26(22-34)12-15-29/h11-16,21,27H,4-10,17-20H2,1-3H3/b35-23+,36-24+
InChIKeyKTLRWJWJJJDWDV-VJTPSNAYSA-N
XLogP8.13
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 126514558) is 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is C=C(c1ccc(C2CCC2)c(/C(C)=N/N=C(\C)CCCC)c1)N1CCC(F)(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is KTLRWJWJJJDWDV-VJTPSNAYSA-N. The full InChI is InChI=1S/C32H39FN4/c1-5-6-8-23(2)35-36-24(3)31-21-28(13-16-30(31)27-9-7-10-27)25(4)37-19-17-32(33,18-20-37)29-14-11-26(22-34)12-15-29/h11-16,21,27H,4-10,17-20H2,1-3H3/b35-23+,36-24+.
What are the key properties of 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 498.69 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 126514558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).