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

C22H27F3N4O5 — CID 155250391

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

4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250391) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155250391
• Molecular Formula: C22H27F3N4O5
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.19
• IUPAC Name: 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(C2CCC(N3CCCCC3)CC2)cc1
• InChI: InChI=1S/C20H26N4O3.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/h6-7,10-11,14,16H,1-5,8-9,12-13H2,(H,25,26)(H,21,22,23);(H,6,7)
• InChIKey: MDULGCIWACKHAH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250391) is 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-(4-piperidin-1-ylcyclohexyl)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-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MDULGCIWACKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.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/h6-7,10-11,14,16H,1-5,8-9,12-13H2,(H,25,26)(H,21,22,23);(H,6,7).

What are the key properties of 4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 4.44, 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-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).