cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate

C28H19F3N2O2 — CID 21333317

IUPACcyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)c2ccc(-c3ccccc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-9-5-4-8-23(24)19-10-12-21(13-11-19)26(20-6-2-1-3-7-20)22-14-15-25(33-18-22)27(34)35-17-16-32/h1-15,18,26H,17H2
InChIKeyYBEXGLDEBQBJLX-UHFFFAOYSA-N
MW472.47 g/mol
LogP6.63
Rot. Bonds6

About cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate

cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 21333317) has the molecular formula C28H19F3N2O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate
PubChem CID21333317
Molecular FormulaC28H19F3N2O2
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Namecyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)c2ccc(-c3ccccc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-9-5-4-8-23(24)19-10-12-21(13-11-19)26(20-6-2-1-3-7-20)22-14-15-25(33-18-22)27(34)35-17-16-32/h1-15,18,26H,17H2
InChIKeyYBEXGLDEBQBJLX-UHFFFAOYSA-N
XLogP6.63
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 ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate (CID 21333317) is cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(C(c2ccccc2)c2ccc(-c3ccccc3C(F)(F)F)cc2)cn1.
What is the InChIKey of cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is YBEXGLDEBQBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2/c29-28(30,31)24-9-5-4-8-23(24)19-10-12-21(13-11-19)26(20-6-2-1-3-7-20)22-14-15-25(33-18-22)27(34)35-17-16-32/h1-15,18,26H,17H2.
What are the key properties of cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate?
cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).