N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide

C28H34FN5O2 — CID 135875806

IUPACN-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)cc1
InChIInChI=1S/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36)
InChIKeyVXIOVOURIXSOTD-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.08
Rot. Bonds5

About N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide

N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide (PubChem CID 135875806) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
PubChem CID135875806
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC NameN-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)cc1
InChIInChI=1S/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36)
InChIKeyVXIOVOURIXSOTD-UHFFFAOYSA-N
XLogP5.08
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
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
N-[4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2lambda6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
CID 66930819
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-(3-ethyl-1-isobutyryltetrahydro-1H-pyrrol-3-yl)-N-(3-fluoro-2-methylphenyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 91925139
4-Cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298881
4-Cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298990

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide (CID 135875806) is N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?
The InChIKey is VXIOVOURIXSOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36).
What are the key properties of N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide?
N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide has a molecular weight of 491.61 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 135875806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).