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

C28H35F2N5O — CID 137298818

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCN(C)c1ccc(CN2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C28H35F2N5O/c1-33(2)24-11-9-20(10-12-24)18-34-14-6-13-28(19-34)26(31-23-7-4-3-5-8-23)32-27(36)35(28)25-16-21(29)15-22(30)17-25/h9-12,15-17,23H,3-8,13-14,18-19H2,1-2H3,(H,31,32,36)
InChIKeyYRYBQEDIOORFKQ-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.33
Rot. Bonds5

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

4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298818) has the molecular formula C28H35F2N5O and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298818
Molecular FormulaC28H35F2N5O
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCN(C)c1ccc(CN2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C28H35F2N5O/c1-33(2)24-11-9-20(10-12-24)18-34-14-6-13-28(19-34)26(31-23-7-4-3-5-8-23)32-27(36)35(28)25-16-21(29)15-22(30)17-25/h9-12,15-17,23H,3-8,13-14,18-19H2,1-2H3,(H,31,32,36)
InChIKeyYRYBQEDIOORFKQ-UHFFFAOYSA-N
XLogP5.33
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-phenyl-ethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44401086
US11033539, Cpd. No. 7-5
CID 159915214
1-[2-(1-Benzylpiperidin-4-yl)ethyl]-3-methyl-3-{1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}urea
CID 162370302
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298818) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one is CN(C)c1ccc(CN2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is YRYBQEDIOORFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O/c1-33(2)24-11-9-20(10-12-24)18-34-14-6-13-28(19-34)26(31-23-7-4-3-5-8-23)32-27(36)35(28)25-16-21(29)15-22(30)17-25/h9-12,15-17,23H,3-8,13-14,18-19H2,1-2H3,(H,31,32,36).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 495.62 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[[4-(dimethylamino)phenyl]methyl]-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).