methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate

C25H29F3N2O3 — CID 70518764

IUPACmethyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate
SMILESCOC(=O)CCCCCCCN1CC(c2ccccc2)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H29F3N2O3/c1-33-23(31)15-8-3-2-4-9-16-29-18-22(19-11-6-5-7-12-19)30(24(29)32)21-14-10-13-20(17-21)25(26,27)28/h5-7,10-14,17,22H,2-4,8-9,15-16,18H2,1H3
InChIKeyWZMFGXDYJPIGNH-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.20
Rot. Bonds10

About methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate

methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate (PubChem CID 70518764) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate
PubChem CID70518764
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Namemethyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate
SMILESCOC(=O)CCCCCCCN1CC(c2ccccc2)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H29F3N2O3/c1-33-23(31)15-8-3-2-4-9-16-29-18-22(19-11-6-5-7-12-19)30(24(29)32)21-14-10-13-20(17-21)25(26,27)28/h5-7,10-14,17,22H,2-4,8-9,15-16,18H2,1H3
InChIKeyWZMFGXDYJPIGNH-UHFFFAOYSA-N
XLogP6.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate?
The IUPAC name of methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate (CID 70518764) is methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate.
What is the SMILES notation for methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate?
The canonical SMILES for methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate is COC(=O)CCCCCCCN1CC(c2ccccc2)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate?
The InChIKey is WZMFGXDYJPIGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-33-23(31)15-8-3-2-4-9-16-29-18-22(19-11-6-5-7-12-19)30(24(29)32)21-14-10-13-20(17-21)25(26,27)28/h5-7,10-14,17,22H,2-4,8-9,15-16,18H2,1H3.
What are the key properties of methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate?
methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate has a molecular weight of 462.51 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-oxo-4-phenyl-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]octanoate is sourced from PubChem (CID 70518764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).