4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

C25H28F2N4O — CID 135875884

IUPAC4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(c3ccc(F)cc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C25H28F2N4O/c26-18-9-11-21(12-10-18)30-15-13-25(14-16-30)23(28-20-6-2-1-3-7-20)29-24(32)31(25)22-8-4-5-19(27)17-22/h4-5,8-12,17,20H,1-3,6-7,13-16H2,(H,28,29,32)
InChIKeyZWOBSDHHHCJSBJ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.26
Rot. Bonds3

About 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135875884) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135875884
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(c3ccc(F)cc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C25H28F2N4O/c26-18-9-11-21(12-10-18)30-15-13-25(14-16-30)23(28-20-6-2-1-3-7-20)29-24(32)31(25)22-8-4-5-19(27)17-22/h4-5,8-12,17,20H,1-3,6-7,13-16H2,(H,28,29,32)
InChIKeyZWOBSDHHHCJSBJ-UHFFFAOYSA-N
XLogP5.26
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
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-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 135875884) is 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCN(c3ccc(F)cc3)CC2)N1c1cccc(F)c1.
What is the InChIKey of 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is ZWOBSDHHHCJSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O/c26-18-9-11-21(12-10-18)30-15-13-25(14-16-30)23(28-20-6-2-1-3-7-20)29-24(32)31(25)22-8-4-5-19(27)17-22/h4-5,8-12,17,20H,1-3,6-7,13-16H2,(H,28,29,32).
What are the key properties of 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 438.52 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135875884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).