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

C30H17F9N2O2 — CID 21333373

IUPACcyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H17F9N2O2/c31-28(32,33)21-7-1-4-18(14-21)27(19-5-2-8-22(15-19)29(34,35)36,20-6-3-9-23(16-20)30(37,38)39)24-10-11-25(41-17-24)26(42)43-13-12-40/h1-11,14-17H,13H2
InChIKeyIIXOQHPQPPWZGX-UHFFFAOYSA-N
MW608.46 g/mol
LogP8.20
Rot. Bonds6

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

cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate (PubChem CID 21333373) has the molecular formula C30H17F9N2O2 and a molecular weight of 608.46 g/mol. Its IUPAC name is cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
PubChem CID21333373
Molecular FormulaC30H17F9N2O2
Molecular Weight608.46 g/mol
Exact Mass608.11
IUPAC Namecyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H17F9N2O2/c31-28(32,33)21-7-1-4-18(14-21)27(19-5-2-8-22(15-19)29(34,35)36,20-6-3-9-23(16-20)30(37,38)39)24-10-11-25(41-17-24)26(42)43-13-12-40/h1-11,14-17H,13H2
InChIKeyIIXOQHPQPPWZGX-UHFFFAOYSA-N
XLogP8.20
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 58.20
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-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate (CID 21333373) is cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is IIXOQHPQPPWZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F9N2O2/c31-28(32,33)21-7-1-4-18(14-21)27(19-5-2-8-22(15-19)29(34,35)36,20-6-3-9-23(16-20)30(37,38)39)24-10-11-25(41-17-24)26(42)43-13-12-40/h1-11,14-17H,13H2.
What are the key properties of cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
cyanomethyl 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 608.46 g/mol, XLogP of 8.20, 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-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).