4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

C30H38FN3 — CID 134513200

IUPAC4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(NCCCCC)c1cc(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1CC
InChIInChI=1S/C30H38FN3/c1-6-8-9-16-33-23(4)29-20-28(22(3)19-26(29)7-2)24(5)34-17-14-30(31,15-18-34)27-12-10-25(21-32)11-13-27/h10-13,19-20,33H,4-9,14-18H2,1-3H3
InChIKeyFRTZDGDVRRSMOX-UHFFFAOYSA-N
MW459.65 g/mol
LogP7.11
Rot. Bonds10

About 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513200) has the molecular formula C30H38FN3 and a molecular weight of 459.65 g/mol. Its IUPAC name is 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513200
Molecular FormulaC30H38FN3
Molecular Weight459.65 g/mol
Exact Mass459.30
IUPAC Name4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(NCCCCC)c1cc(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1CC
InChIInChI=1S/C30H38FN3/c1-6-8-9-16-33-23(4)29-20-28(22(3)19-26(29)7-2)24(5)34-17-14-30(31,15-18-34)27-12-10-25(21-32)11-13-27/h10-13,19-20,33H,4-9,14-18H2,1-3H3
InChIKeyFRTZDGDVRRSMOX-UHFFFAOYSA-N
XLogP7.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513200) is 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is C=C(NCCCCC)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-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is FRTZDGDVRRSMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3/c1-6-8-9-16-33-23(4)29-20-28(22(3)19-26(29)7-2)24(5)34-17-14-30(31,15-18-34)27-12-10-25(21-32)11-13-27/h10-13,19-20,33H,4-9,14-18H2,1-3H3.
What are the key properties of 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 459.65 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-ethyl-2-methyl-5-[1-(pentylamino)ethenyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).