8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione

C28H26F3N5O3 — CID 59929897

IUPAC8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCC3(CC2)CC(=O)N(Cc2cccc(OC(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C28H26F3N5O3/c1-32-22-7-5-20(6-8-22)16-35-19-33-15-23(35)18-34-11-9-27(10-12-34)14-25(37)36(26(27)38)17-21-3-2-4-24(13-21)39-28(29,30)31/h2-8,13,15,19H,9-12,14,16-18H2
InChIKeyGTRWYPMPBOCJTD-UHFFFAOYSA-N
MW537.54 g/mol
LogP4.92
Rot. Bonds7

About 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione

8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione (PubChem CID 59929897) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione
PubChem CID59929897
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCC3(CC2)CC(=O)N(Cc2cccc(OC(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C28H26F3N5O3/c1-32-22-7-5-20(6-8-22)16-35-19-33-15-23(35)18-34-11-9-27(10-12-34)14-25(37)36(26(27)38)17-21-3-2-4-24(13-21)39-28(29,30)31/h2-8,13,15,19H,9-12,14,16-18H2
InChIKeyGTRWYPMPBOCJTD-UHFFFAOYSA-N
XLogP4.92
TPSA72.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 177106023
1-benzyl-4-[(3-benzylimidazol-4-yl)methyl]piperazine
CID 154747305
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
2-[(3-fluorophenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 11507200
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
CID 22464361
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 59885528
4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 57254456
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 167312183
8-benzyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 53233981
2-[(3-benzylimidazol-4-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72843018
4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193443
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione?
The IUPAC name of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione (CID 59929897) is 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione is [C-]#[N+]c1ccc(Cn2cncc2CN2CCC3(CC2)CC(=O)N(Cc2cccc(OC(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione?
The InChIKey is GTRWYPMPBOCJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-32-22-7-5-20(6-8-22)16-35-19-33-15-23(35)18-34-11-9-27(10-12-34)14-25(37)36(26(27)38)17-21-3-2-4-24(13-21)39-28(29,30)31/h2-8,13,15,19H,9-12,14,16-18H2.
What are the key properties of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione?
8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione has a molecular weight of 537.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 59929897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).