2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C19H13ClF4N6 — CID 121454375

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFc1cccc(Cl)c1CCn1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1
InChIInChI=1S/C19H13ClF4N6/c20-13-2-1-3-14(21)12(13)5-7-30-9-16(26-10-30)15-8-11(4-6-25-15)17-18(19(22,23)24)28-29-27-17/h1-4,6,8-10H,5,7H2,(H,27,28,29)
InChIKeyQOOHLXDCOHAFJS-UHFFFAOYSA-N
MW436.80 g/mol
LogP4.78
Rot. Bonds5

About 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 121454375) has the molecular formula C19H13ClF4N6 and a molecular weight of 436.80 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID121454375
Molecular FormulaC19H13ClF4N6
Molecular Weight436.80 g/mol
Exact Mass436.08
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFc1cccc(Cl)c1CCn1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1
InChIInChI=1S/C19H13ClF4N6/c20-13-2-1-3-14(21)12(13)5-7-30-9-16(26-10-30)15-8-11(4-6-25-15)17-18(19(22,23)24)28-29-27-17/h1-4,6,8-10H,5,7H2,(H,27,28,29)
InChIKeyQOOHLXDCOHAFJS-UHFFFAOYSA-N
XLogP4.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 121454375) is 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is Fc1cccc(Cl)c1CCn1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is QOOHLXDCOHAFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N6/c20-13-2-1-3-14(21)12(13)5-7-30-9-16(26-10-30)15-8-11(4-6-25-15)17-18(19(22,23)24)28-29-27-17/h1-4,6,8-10H,5,7H2,(H,27,28,29).
What are the key properties of 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 436.80 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 121454375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).