4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

C29H24F3N5O3 — CID 177106023

IUPAC4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCN(c3cccc(OC(F)(F)F)c3)C(=O)C2)cc1Oc1ccccc1
InChIInChI=1S/C29H24F3N5O3/c1-33-26-11-10-21(14-27(26)39-24-7-3-2-4-8-24)17-36-20-34-16-23(36)18-35-12-13-37(28(38)19-35)22-6-5-9-25(15-22)40-29(30,31)32/h2-11,14-16,20H,12-13,17-19H2
InChIKeyGEHIJKZPFRECME-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.02
Rot. Bonds8

About 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 177106023) has the molecular formula C29H24F3N5O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
PubChem CID177106023
Molecular FormulaC29H24F3N5O3
Molecular Weight547.54 g/mol
Exact Mass547.18
IUPAC Name4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCN(c3cccc(OC(F)(F)F)c3)C(=O)C2)cc1Oc1ccccc1
InChIInChI=1S/C29H24F3N5O3/c1-33-26-11-10-21(14-27(26)39-24-7-3-2-4-8-24)17-36-20-34-16-23(36)18-35-12-13-37(28(38)19-35)22-6-5-9-25(15-22)40-29(30,31)32/h2-11,14-16,20H,12-13,17-19H2
InChIKeyGEHIJKZPFRECME-UHFFFAOYSA-N
XLogP6.02
TPSA64.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
CID 22464361
2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10280112
2-(4-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10143267
1-(3-chlorophenyl)-4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 118908260
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
1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride
CID 142032322
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 167312183
4-[[5-[2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 70154724
1-benzyl-4-[(3-benzylimidazol-4-yl)methyl]piperazine
CID 154747305
4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 18690679
2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 18535999
1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one
CID 42514944

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The IUPAC name of 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (CID 177106023) is 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The canonical SMILES for 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is [C-]#[N+]c1ccc(Cn2cncc2CN2CCN(c3cccc(OC(F)(F)F)c3)C(=O)C2)cc1Oc1ccccc1.
What is the InChIKey of 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The InChIKey is GEHIJKZPFRECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O3/c1-33-26-11-10-21(14-27(26)39-24-7-3-2-4-8-24)17-36-20-34-16-23(36)18-35-12-13-37(28(38)19-35)22-6-5-9-25(15-22)40-29(30,31)32/h2-11,14-16,20H,12-13,17-19H2.
What are the key properties of 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 547.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 177106023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).