cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate

C27H18F2N2O2 — CID 21333349

IUPACcyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C27H18F2N2O2/c28-23-10-4-8-20(16-23)27(19-6-2-1-3-7-19,21-9-5-11-24(29)17-21)22-12-13-25(31-18-22)26(32)33-15-14-30/h1-13,16-18H,15H2
InChIKeyDLJYGIXMMZKKIE-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.42
Rot. Bonds6

About cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate

cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate (PubChem CID 21333349) has the molecular formula C27H18F2N2O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
PubChem CID21333349
Molecular FormulaC27H18F2N2O2
Molecular Weight440.45 g/mol
Exact Mass440.13
IUPAC Namecyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C27H18F2N2O2/c28-23-10-4-8-20(16-23)27(19-6-2-1-3-7-19,21-9-5-11-24(29)17-21)22-12-13-25(31-18-22)26(32)33-15-14-30/h1-13,16-18H,15H2
InChIKeyDLJYGIXMMZKKIE-UHFFFAOYSA-N
XLogP5.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.42
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-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate (CID 21333349) is cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(C(c2ccccc2)(c2cccc(F)c2)c2cccc(F)c2)cn1.
What is the InChIKey of cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate?
The InChIKey is DLJYGIXMMZKKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O2/c28-23-10-4-8-20(16-23)27(19-6-2-1-3-7-19,21-9-5-11-24(29)17-21)22-12-13-25(31-18-22)26(32)33-15-14-30/h1-13,16-18H,15H2.
What are the key properties of cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate?
cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).