4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine

C25H23F3N4O — CID 90788567

IUPAC4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(COc3ccc(CCCCc4cn[nH]n4)cc3)ccn2)cc1
InChIInChI=1S/C25H23F3N4O/c26-25(27,28)21-9-7-20(8-10-21)24-15-19(13-14-29-24)17-33-23-11-5-18(6-12-23)3-1-2-4-22-16-30-32-31-22/h5-16H,1-4,17H2,(H,30,31,32)
InChIKeyHXLTUYJJWCYYGW-UHFFFAOYSA-N
MW452.48 g/mol
LogP6.03
Rot. Bonds9

About 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine

4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 90788567) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID90788567
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(COc3ccc(CCCCc4cn[nH]n4)cc3)ccn2)cc1
InChIInChI=1S/C25H23F3N4O/c26-25(27,28)21-9-7-20(8-10-21)24-15-19(13-14-29-24)17-33-23-11-5-18(6-12-23)3-1-2-4-22-16-30-32-31-22/h5-16H,1-4,17H2,(H,30,31,32)
InChIKeyHXLTUYJJWCYYGW-UHFFFAOYSA-N
XLogP6.03
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine (CID 90788567) is 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine is FC(F)(F)c1ccc(-c2cc(COc3ccc(CCCCc4cn[nH]n4)cc3)ccn2)cc1.
What is the InChIKey of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is HXLTUYJJWCYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c26-25(27,28)21-9-7-20(8-10-21)24-15-19(13-14-29-24)17-33-23-11-5-18(6-12-23)3-1-2-4-22-16-30-32-31-22/h5-16H,1-4,17H2,(H,30,31,32).
What are the key properties of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine?
4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 452.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 90788567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).