2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine

C26H26FN5O — CID 155352432

IUPAC2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine
SMILESCc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIInChI=1S/C26H26FN5O/c1-17-14-18(2)16-22(15-17)33-24-5-3-4-23(29-24)26-25(19-6-8-20(27)9-7-19)30-31-32(26)21-10-12-28-13-11-21/h3-9,14-16,21,28H,10-13H2,1-2H3
InChIKeyFLXDGGAZQNAFON-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.48
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine

2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine (PubChem CID 155352432) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine
PubChem CID155352432
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine
SMILESCc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIInChI=1S/C26H26FN5O/c1-17-14-18(2)16-22(15-17)33-24-5-3-4-23(29-24)26-25(19-6-8-20(27)9-7-19)30-31-32(26)21-10-12-28-13-11-21/h3-9,14-16,21,28H,10-13H2,1-2H3
InChIKeyFLXDGGAZQNAFON-UHFFFAOYSA-N
XLogP5.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine?
The IUPAC name of 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine (CID 155352432) is 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine is Cc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine?
The InChIKey is FLXDGGAZQNAFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17-14-18(2)16-22(15-17)33-24-5-3-4-23(29-24)26-25(19-6-8-20(27)9-7-19)30-31-32(26)21-10-12-28-13-11-21/h3-9,14-16,21,28H,10-13H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine?
2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine has a molecular weight of 443.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyridine is sourced from PubChem (CID 155352432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).