4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C22H21F3N4O5 — CID 155250249

IUPAC4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C20H20N4O3.C2HF3O2/c25-20(26)18-19(22-23-21-18)27-17-10-6-15(7-11-17)14-4-8-16(9-5-14)24-12-2-1-3-13-24;3-2(4,5)1(6)7/h4-11H,1-3,12-13H2,(H,25,26)(H,21,22,23);(H,6,7)
InChIKeyAKIXCWFJXWHMDK-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250249) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250249
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C20H20N4O3.C2HF3O2/c25-20(26)18-19(22-23-21-18)27-17-10-6-15(7-11-17)14-4-8-16(9-5-14)24-12-2-1-3-13-24;3-2(4,5)1(6)7/h4-11H,1-3,12-13H2,(H,25,26)(H,21,22,23);(H,6,7)
InChIKeyAKIXCWFJXWHMDK-UHFFFAOYSA-N
XLogP4.59
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250249) is 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKIXCWFJXWHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3.C2HF3O2/c25-20(26)18-19(22-23-21-18)27-17-10-6-15(7-11-17)14-4-8-16(9-5-14)24-12-2-1-3-13-24;3-2(4,5)1(6)7/h4-11H,1-3,12-13H2,(H,25,26)(H,21,22,23);(H,6,7).
What are the key properties of 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 478.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).