[1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate

C34H29F6N3O8S — CID 165166852

IUPAC[1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1cc(N2C(=O)C(OC(=O)C(F)(F)F)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccnc2cc(OCCCS(C)(=O)=O)ccc12
InChIInChI=1S/C34H29F6N3O8S/c1-19(2)25-17-22(8-11-27(25)50-28-12-13-41-26-18-23(9-10-24(26)28)49-14-5-15-52(3,47)48)42-29(44)30(51-31(45)34(38,39)40)43(32(42)46)21-7-4-6-20(16-21)33(35,36)37/h4,6-13,16-19,30H,5,14-15H2,1-3H3
InChIKeyVAPSKVRWPSOMDK-UHFFFAOYSA-N
MW753.67 g/mol
LogP7.39
Rot. Bonds11

About [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate

[1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 165166852) has the molecular formula C34H29F6N3O8S and a molecular weight of 753.67 g/mol. Its IUPAC name is [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID165166852
Molecular FormulaC34H29F6N3O8S
Molecular Weight753.67 g/mol
Exact Mass753.16
IUPAC Name[1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1cc(N2C(=O)C(OC(=O)C(F)(F)F)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccnc2cc(OCCCS(C)(=O)=O)ccc12
InChIInChI=1S/C34H29F6N3O8S/c1-19(2)25-17-22(8-11-27(25)50-28-12-13-41-26-18-23(9-10-24(26)28)49-14-5-15-52(3,47)48)42-29(44)30(51-31(45)34(38,39)40)43(32(42)46)21-7-4-6-20(16-21)33(35,36)37/h4,6-13,16-19,30H,5,14-15H2,1-3H3
InChIKeyVAPSKVRWPSOMDK-UHFFFAOYSA-N
XLogP7.39
TPSA132.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.67
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate (CID 165166852) is [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate is CC(C)c1cc(N2C(=O)C(OC(=O)C(F)(F)F)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccnc2cc(OCCCS(C)(=O)=O)ccc12.
What is the InChIKey of [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is VAPSKVRWPSOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F6N3O8S/c1-19(2)25-17-22(8-11-27(25)50-28-12-13-41-26-18-23(9-10-24(26)28)49-14-5-15-52(3,47)48)42-29(44)30(51-31(45)34(38,39)40)43(32(42)46)21-7-4-6-20(16-21)33(35,36)37/h4,6-13,16-19,30H,5,14-15H2,1-3H3.
What are the key properties of [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?
[1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 753.67 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[7-(3-methylsulfonylpropoxy)quinolin-4-yl]oxy-3-propan-2-ylphenyl]-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 165166852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).