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

C26H22F3N5O2 — CID 164585582

IUPAC4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)n1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)21-7-5-19(6-8-21)23-15-34(33-32-23)24-14-20(13-22(31-24)25(35)36)17-3-1-16(2-4-17)18-9-11-30-12-10-18/h1-8,13-15,18,30H,9-12H2,(H,35,36)
InChIKeyUTTJFZWCVQKDDV-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.18
Rot. Bonds5

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

4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid (PubChem CID 164585582) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
PubChem CID164585582
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)n1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)21-7-5-19(6-8-21)23-15-34(33-32-23)24-14-20(13-22(31-24)25(35)36)17-3-1-16(2-4-17)18-9-11-30-12-10-18/h1-8,13-15,18,30H,9-12H2,(H,35,36)
InChIKeyUTTJFZWCVQKDDV-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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Related Compounds

Ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
6-(4-Piperidin-4-ylphenyl)-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
CID 164585348
2-(4-Piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-4-carboxylic acid
CID 164585561
4-(4-Amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoic acid
CID 89442898
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
US10246456, Example 213
CID 118663561
US10246456, Example 30
CID 118664727
4-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoic acid
CID 72189818
4-[1-(6-Anilino-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162650762
4-[1-[6-(Methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162665264
4-[1-[6-(Propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162671634

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid (CID 164585582) is 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)n1.
What is the InChIKey of 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
The InChIKey is UTTJFZWCVQKDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c27-26(28,29)21-7-5-19(6-8-21)23-15-34(33-32-23)24-14-20(13-22(31-24)25(35)36)17-3-1-16(2-4-17)18-9-11-30-12-10-18/h1-8,13-15,18,30H,9-12H2,(H,35,36).
What are the key properties of 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid?
4-(4-piperidin-4-ylphenyl)-6-[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 4-(4-piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164585582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).