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

C28H19F3N2O2 — CID 21333371

IUPACcyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-14-8-7-13-23(24)27(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-15-16-25(33-19-22)26(34)35-18-17-32/h1-16,19H,18H2
InChIKeyFGJUNEWUNBVPST-UHFFFAOYSA-N
MW472.47 g/mol
LogP6.16
Rot. Bonds6

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

cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate (PubChem CID 21333371) has the molecular formula C28H19F3N2O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
PubChem CID21333371
Molecular FormulaC28H19F3N2O2
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Namecyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-14-8-7-13-23(24)27(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-15-16-25(33-19-22)26(34)35-18-17-32/h1-16,19H,18H2
InChIKeyFGJUNEWUNBVPST-UHFFFAOYSA-N
XLogP6.16
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 56.16
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-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate (CID 21333371) is cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is FGJUNEWUNBVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2/c29-28(30,31)24-14-8-7-13-23(24)27(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-15-16-25(33-19-22)26(34)35-18-17-32/h1-16,19H,18H2.
What are the key properties of cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate?
cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).