6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid

C26H22F3N5O2 — CID 164585348

IUPAC6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc(-c2ccc(C3CCNCC3)cc2)n1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)20-7-5-19(6-8-20)24-15-34(33-32-24)21-13-22(31-23(14-21)25(35)36)18-3-1-16(2-4-18)17-9-11-30-12-10-17/h1-8,13-15,17,30H,9-12H2,(H,35,36)
InChIKeyAEXBNAXRFBSKFH-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.18
Rot. Bonds5

About 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid

6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid (PubChem CID 164585348) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
PubChem CID164585348
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc(-c2ccc(C3CCNCC3)cc2)n1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)20-7-5-19(6-8-20)24-15-34(33-32-24)21-13-22(31-23(14-21)25(35)36)18-3-1-16(2-4-18)17-9-11-30-12-10-17/h1-8,13-15,17,30H,9-12H2,(H,35,36)
InChIKeyAEXBNAXRFBSKFH-UHFFFAOYSA-N
XLogP5.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid (CID 164585348) is 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc(-c2ccc(C3CCNCC3)cc2)n1.
What is the InChIKey of 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
The InChIKey is AEXBNAXRFBSKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c27-26(28,29)20-7-5-19(6-8-20)24-15-34(33-32-24)21-13-22(31-23(14-21)25(35)36)18-3-1-16(2-4-18)17-9-11-30-12-10-17/h1-8,13-15,17,30H,9-12H2,(H,35,36).
What are the key properties of 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164585348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).