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

C26H36F2N4O — CID 137298723

IUPAC4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCCN(CC3CCCCC3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C26H36F2N4O/c27-20-14-21(28)16-23(15-20)32-25(33)30-24(29-22-10-5-2-6-11-22)26(32)12-7-13-31(18-26)17-19-8-3-1-4-9-19/h14-16,19,22H,1-13,17-18H2,(H,29,30,33)
InChIKeyWDJDPCHBGKCODH-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.64
Rot. Bonds4

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

4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298723) has the molecular formula C26H36F2N4O and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298723
Molecular FormulaC26H36F2N4O
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCCN(CC3CCCCC3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C26H36F2N4O/c27-20-14-21(28)16-23(15-20)32-25(33)30-24(29-22-10-5-2-6-11-22)26(32)12-7-13-31(18-26)17-19-8-3-1-4-9-19/h14-16,19,22H,1-13,17-18H2,(H,29,30,33)
InChIKeyWDJDPCHBGKCODH-UHFFFAOYSA-N
XLogP5.64
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875808
N-{4-[8-benzyl-4-(cyclohexylamino)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-1-yl]phenyl}acetamide
CID 135875804
N-(4-{[4-(Cyclohexylamino)-1-(3-Fluorophenyl)-2-Oxo-1,3,8-Triazaspiro[4.5]dec-3-En-8-Yl]methyl}phenyl)acetamide
CID 135875806
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875807
8-Benzyl-4-(cyclohexylamino)-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135492826
8-Benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875803
4-(Cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875805
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875884
(5r,7s)-8-Benzyl-4-(Cyclohexylamino)-1-(3-Fluorophenyl)-7-Methyl-1,3,8-Triazaspiro[4.5]dec-3-En-2-One
CID 136652638
4-Cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298753
4-Cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298881
Methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 137299517

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298723) is 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCCN(CC3CCCCC3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is WDJDPCHBGKCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O/c27-20-14-21(28)16-23(15-20)32-25(33)30-24(29-22-10-5-2-6-11-22)26(32)12-7-13-31(18-26)17-19-8-3-1-4-9-19/h14-16,19,22H,1-13,17-18H2,(H,29,30,33).
What are the key properties of 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 458.60 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).