2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate

C25H25F3N2O3Si — CID 67550687

IUPAC2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate
SMILESC[Si](C)(C)CCOC(=O)c1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C25H25F3N2O3Si/c1-34(2,3)14-13-33-24(32)19-10-9-18(15-20(19)17-7-5-4-6-8-17)30-23(31)21-16-29-12-11-22(21)25(26,27)28/h4-12,15-16H,13-14H2,1-3H3,(H,30,31)
InChIKeyUVWLHADEMSJVDK-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.51
Rot. Bonds7

About 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate

2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 67550687) has the molecular formula C25H25F3N2O3Si and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate
PubChem CID67550687
Molecular FormulaC25H25F3N2O3Si
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate
SMILESC[Si](C)(C)CCOC(=O)c1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C25H25F3N2O3Si/c1-34(2,3)14-13-33-24(32)19-10-9-18(15-20(19)17-7-5-4-6-8-17)30-23(31)21-16-29-12-11-22(21)25(26,27)28/h4-12,15-16H,13-14H2,1-3H3,(H,30,31)
InChIKeyUVWLHADEMSJVDK-UHFFFAOYSA-N
XLogP6.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate (CID 67550687) is 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate is C[Si](C)(C)CCOC(=O)c1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1-c1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is UVWLHADEMSJVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3Si/c1-34(2,3)14-13-33-24(32)19-10-9-18(15-20(19)17-7-5-4-6-8-17)30-23(31)21-16-29-12-11-22(21)25(26,27)28/h4-12,15-16H,13-14H2,1-3H3,(H,30,31).
What are the key properties of 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate?
2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 486.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-phenyl-4-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 67550687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).