cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate

C27H17F3N2O2 — CID 21333386

IUPACcyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C27H17F3N2O2/c28-22-7-1-4-18(14-22)27(19-5-2-8-23(29)15-19,20-6-3-9-24(30)16-20)21-10-11-25(32-17-21)26(33)34-13-12-31/h1-11,14-17H,13H2
InChIKeySPEJSBGDGDEEBW-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.56
Rot. Bonds6

About cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate

cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 21333386) has the molecular formula C27H17F3N2O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID21333386
Molecular FormulaC27H17F3N2O2
Molecular Weight458.44 g/mol
Exact Mass458.12
IUPAC Namecyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C27H17F3N2O2/c28-22-7-1-4-18(14-22)27(19-5-2-8-23(29)15-19,20-6-3-9-24(30)16-20)21-10-11-25(32-17-21)26(33)34-13-12-31/h1-11,14-17H,13H2
InChIKeySPEJSBGDGDEEBW-UHFFFAOYSA-N
XLogP5.56
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate (CID 21333386) is cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)cn1.
What is the InChIKey of cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is SPEJSBGDGDEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O2/c28-22-7-1-4-18(14-22)27(19-5-2-8-23(29)15-19,20-6-3-9-24(30)16-20)21-10-11-25(32-17-21)26(33)34-13-12-31/h1-11,14-17H,13H2.
What are the key properties of cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate?
cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).