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

C26H29F3N4O — CID 137298837

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCCN(Cc3ccc(F)cc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C26H29F3N4O/c27-19-9-7-18(8-10-19)16-32-12-4-11-26(17-32)24(30-22-5-2-1-3-6-22)31-25(34)33(26)23-14-20(28)13-21(29)15-23/h7-10,13-15,22H,1-6,11-12,16-17H2,(H,30,31,34)
InChIKeyHAZYTOGUVCWFNB-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.40
Rot. Bonds4

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

4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298837) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298837
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCCN(Cc3ccc(F)cc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C26H29F3N4O/c27-19-9-7-18(8-10-19)16-32-12-4-11-26(17-32)24(30-22-5-2-1-3-6-22)31-25(34)33(26)23-14-20(28)13-21(29)15-23/h7-10,13-15,22H,1-6,11-12,16-17H2,(H,30,31,34)
InChIKeyHAZYTOGUVCWFNB-UHFFFAOYSA-N
XLogP5.40
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.40
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-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298837) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCCN(Cc3ccc(F)cc3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is HAZYTOGUVCWFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O/c27-19-9-7-18(8-10-19)16-32-12-4-11-26(17-32)24(30-22-5-2-1-3-6-22)31-25(34)33(26)23-14-20(28)13-21(29)15-23/h7-10,13-15,22H,1-6,11-12,16-17H2,(H,30,31,34).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 470.54 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).