2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C20H14F6N6 — CID 121454350

IUPAC2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFC(F)(F)c1ccc(CCn2cnc(-c3cc(-c4n[nH]nc4C(F)(F)F)ccn3)c2)cc1
InChIInChI=1S/C20H14F6N6/c21-19(22,23)14-3-1-12(2-4-14)6-8-32-10-16(28-11-32)15-9-13(5-7-27-15)17-18(20(24,25)26)30-31-29-17/h1-5,7,9-11H,6,8H2,(H,29,30,31)
InChIKeyYILLGKWYFLZWTN-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.01
Rot. Bonds5

About 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 121454350) has the molecular formula C20H14F6N6 and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID121454350
Molecular FormulaC20H14F6N6
Molecular Weight452.36 g/mol
Exact Mass452.12
IUPAC Name2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFC(F)(F)c1ccc(CCn2cnc(-c3cc(-c4n[nH]nc4C(F)(F)F)ccn3)c2)cc1
InChIInChI=1S/C20H14F6N6/c21-19(22,23)14-3-1-12(2-4-14)6-8-32-10-16(28-11-32)15-9-13(5-7-27-15)17-18(20(24,25)26)30-31-29-17/h1-5,7,9-11H,6,8H2,(H,29,30,31)
InChIKeyYILLGKWYFLZWTN-UHFFFAOYSA-N
XLogP5.01
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 121454350) is 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is FC(F)(F)c1ccc(CCn2cnc(-c3cc(-c4n[nH]nc4C(F)(F)F)ccn3)c2)cc1.
What is the InChIKey of 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is YILLGKWYFLZWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6/c21-19(22,23)14-3-1-12(2-4-14)6-8-32-10-16(28-11-32)15-9-13(5-7-27-15)17-18(20(24,25)26)30-31-29-17/h1-5,7,9-11H,6,8H2,(H,29,30,31).
What are the key properties of 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 452.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 121454350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).