[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate

C31H26F3N3O4 — CID 68969897

IUPAC[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)NC1(N)OC(=O)C(F)(F)F
InChIInChI=1S/C31H26F3N3O4/c1-37-27(38)29(24-12-6-3-7-13-24,36-31(37,35)41-28(39)30(32,33)34)25-14-8-11-23(19-25)22-15-17-26(18-16-22)40-20-21-9-4-2-5-10-21/h2-19,36H,20,35H2,1H3
InChIKeyXXTQDMMLJNWAID-UHFFFAOYSA-N
MW561.56 g/mol
LogP4.91
Rot. Bonds7

About [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate

[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 68969897) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID68969897
Molecular FormulaC31H26F3N3O4
Molecular Weight561.56 g/mol
Exact Mass561.19
IUPAC Name[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)NC1(N)OC(=O)C(F)(F)F
InChIInChI=1S/C31H26F3N3O4/c1-37-27(38)29(24-12-6-3-7-13-24,36-31(37,35)41-28(39)30(32,33)34)25-14-8-11-23(19-25)22-15-17-26(18-16-22)40-20-21-9-4-2-5-10-21/h2-19,36H,20,35H2,1H3
InChIKeyXXTQDMMLJNWAID-UHFFFAOYSA-N
XLogP4.91
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 152538567
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CID 18707489
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424
3-methyl-5-(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 170838715
4-[(4-phenylphenoxy)methyl]benzohydrazide
CID 2368822
(1R)-1-[3-(4-phenylmethoxyphenyl)phenyl]ethanamine;hydrochloride
CID 171391010
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate (CID 68969897) is [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate is CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)NC1(N)OC(=O)C(F)(F)F.
What is the InChIKey of [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XXTQDMMLJNWAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-37-27(38)29(24-12-6-3-7-13-24,36-31(37,35)41-28(39)30(32,33)34)25-14-8-11-23(19-25)22-15-17-26(18-16-22)40-20-21-9-4-2-5-10-21/h2-19,36H,20,35H2,1H3.
What are the key properties of [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate?
[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 561.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68969897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).