4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one

C25H27F3N4O — CID 137298924

IUPAC4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCCN(Cc3ccc(F)cc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C25H27F3N4O/c26-18-8-6-17(7-9-18)15-31-11-3-10-25(16-31)23(29-21-4-1-2-5-21)30-24(33)32(25)22-13-19(27)12-20(28)14-22/h6-9,12-14,21H,1-5,10-11,15-16H2,(H,29,30,33)
InChIKeyQTKWIWSOQMCBAJ-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.01
Rot. Bonds4

About 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298924) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298924
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCCN(Cc3ccc(F)cc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C25H27F3N4O/c26-18-8-6-17(7-9-18)15-31-11-3-10-25(16-31)23(29-21-4-1-2-5-21)30-24(33)32(25)22-13-19(27)12-20(28)14-22/h6-9,12-14,21H,1-5,10-11,15-16H2,(H,29,30,33)
InChIKeyQTKWIWSOQMCBAJ-UHFFFAOYSA-N
XLogP5.01
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.01
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-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298924) is 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCC2)C2(CCCN(Cc3ccc(F)cc3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is QTKWIWSOQMCBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c26-18-8-6-17(7-9-18)15-31-11-3-10-25(16-31)23(29-21-4-1-2-5-21)30-24(33)32(25)22-13-19(27)12-20(28)14-22/h6-9,12-14,21H,1-5,10-11,15-16H2,(H,29,30,33).
What are the key properties of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 456.51 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).