3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid

C37H34F3N3O9 — CID 69297624

IUPAC3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid
SMILESCCC(C)OC(=O)C(COC(=O)Oc1ccc(NC(=O)c2cccnc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C37H34F3N3O9/c1-5-22(2)51-34(48)36(33(46)47,24-10-7-6-8-11-24)21-50-35(49)52-26-17-18-29(28(20-26)32(45)43(3)4)42-31(44)27-12-9-19-41-30(27)23-13-15-25(16-14-23)37(38,39)40/h6-20,22H,5,21H2,1-4H3,(H,42,44)(H,46,47)
InChIKeyXWVGTRROIVPIHY-UHFFFAOYSA-N
MW721.69 g/mol
LogP6.60
Rot. Bonds12

About 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid

3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid (PubChem CID 69297624) has the molecular formula C37H34F3N3O9 and a molecular weight of 721.69 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid
PubChem CID69297624
Molecular FormulaC37H34F3N3O9
Molecular Weight721.69 g/mol
Exact Mass721.22
IUPAC Name3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid
SMILESCCC(C)OC(=O)C(COC(=O)Oc1ccc(NC(=O)c2cccnc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C37H34F3N3O9/c1-5-22(2)51-34(48)36(33(46)47,24-10-7-6-8-11-24)21-50-35(49)52-26-17-18-29(28(20-26)32(45)43(3)4)42-31(44)27-12-9-19-41-30(27)23-13-15-25(16-14-23)37(38,39)40/h6-20,22H,5,21H2,1-4H3,(H,42,44)(H,46,47)
InChIKeyXWVGTRROIVPIHY-UHFFFAOYSA-N
XLogP6.60
TPSA161.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.69
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid (CID 69297624) is 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid is CCC(C)OC(=O)C(COC(=O)Oc1ccc(NC(=O)c2cccnc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid?
The InChIKey is XWVGTRROIVPIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O9/c1-5-22(2)51-34(48)36(33(46)47,24-10-7-6-8-11-24)21-50-35(49)52-26-17-18-29(28(20-26)32(45)43(3)4)42-31(44)27-12-9-19-41-30(27)23-13-15-25(16-14-23)37(38,39)40/h6-20,22H,5,21H2,1-4H3,(H,42,44)(H,46,47).
What are the key properties of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid?
3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid has a molecular weight of 721.69 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 69297624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).