ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid

C97H107BF3N13O15 — CID 161158441

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid

ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 161158441) has the molecular formula C97H107BF3N13O15 and a molecular weight of 1762.80 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid
• PubChem CID: 161158441
• Molecular Formula: C97H107BF3N13O15
• Molecular Weight: 1762.80 g/mol
• Exact Mass: 1761.81
• IUPAC Name: ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)OB(c2cccc(N3CCCCC3)c2)OC1(C)C.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(-c2cccc(N3CCCCC3)c2)cc1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(-c3cccc(N4CCCCC4)c3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2cccc(N3CCCCC3)c2)cc1
• InChI: InChI=1S/C30H32N4O4.C28H28N4O4.C20H20N4O3.C17H26BNO2.C2HF3O2/c1-3-37-30(35)28-29(34(32-31-28)21-22-10-14-26(36-2)15-11-22)38-27-16-12-23(13-17-27)24-8-7-9-25(20-24)33-18-5-4-6-19-33;1-35-24-12-8-20(9-13-24)19-32-27(26(28(33)34)29-30-32)36-25-14-10-21(11-15-25)22-6-5-7-23(18-22)31-16-3-2-4-17-31;25-20(26)18-19(22-23-21-18)27-17-9-7-14(8-10-17)15-5-4-6-16(13-15)24-11-2-1-3-12-24;1-16(2)17(3,4)21-18(20-16)14-9-8-10-15(13-14)19-11-6-5-7-12-19;3-2(4,5)1(6)7/h7-17,20H,3-6,18-19,21H2,1-2H3;5-15,18H,2-4,16-17,19H2,1H3,(H,33,34);4-10,13H,1-3,11-12H2,(H,25,26)(H,21,22,23);8-10,13H,5-7,11-12H2,1-4H3;(H,6,7)
• InChIKey: SMIPTCJYDBERNW-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 318.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.80
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid (CID 161158441) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid is CC1(C)OB(c2cccc(N3CCCCC3)c2)OC1(C)C.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(-c2cccc(N3CCCCC3)c2)cc1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(-c3cccc(N4CCCCC4)c3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2cccc(N3CCCCC3)c2)cc1.

What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid?

The InChIKey is SMIPTCJYDBERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4.C28H28N4O4.C20H20N4O3.C17H26BNO2.C2HF3O2/c1-3-37-30(35)28-29(34(32-31-28)21-22-10-14-26(36-2)15-11-22)38-27-16-12-23(13-17-27)24-8-7-9-25(20-24)33-18-5-4-6-19-33;1-35-24-12-8-20(9-13-24)19-32-27(26(28(33)34)29-30-32)36-25-14-10-21(11-15-25)22-6-5-7-23(18-22)31-16-3-2-4-17-31;25-20(26)18-19(22-23-21-18)27-17-9-7-14(8-10-17)15-5-4-6-16(13-15)24-11-2-1-3-12-24;1-16(2)17(3,4)21-18(20-16)14-9-8-10-15(13-14)19-11-6-5-7-12-19;3-2(4,5)1(6)7/h7-17,20H,3-6,18-19,21H2,1-2H3;5-15,18H,2-4,16-17,19H2,1H3,(H,33,34);4-10,13H,1-3,11-12H2,(H,25,26)(H,21,22,23);8-10,13H,5-7,11-12H2,1-4H3;(H,6,7).

What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid?

ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 1762.80 g/mol, XLogP of 19.01, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161158441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).