5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C26H23Cl2F6N7O3 — CID 155045516

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155045516) has the molecular formula C26H23Cl2F6N7O3 and a molecular weight of 666.41 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155045516
• Molecular Formula: C26H23Cl2F6N7O3
• Molecular Weight: 666.41 g/mol
• Exact Mass: 665.11
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2nc(N3CCC(O)(C(F)(F)F)CC3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
• InChI: InChI=1S/C26H23Cl2F6N7O3/c27-16-7-5-15(6-8-16)21-37-40(23(43)39(21)13-19(42)25(29,30)31)14-20-35-22(41(36-20)18-4-2-1-3-17(18)28)38-11-9-24(44,10-12-38)26(32,33)34/h1-8,19,42,44H,9-14H2
• InChIKey: IWQOZCXHNNROHD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.41
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155045516) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(N3CCC(O)(C(F)(F)F)CC3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is IWQOZCXHNNROHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F6N7O3/c27-16-7-5-15(6-8-16)21-37-40(23(43)39(21)13-19(42)25(29,30)31)14-20-35-22(41(36-20)18-4-2-1-3-17(18)28)38-11-9-24(44,10-12-38)26(32,33)34/h1-8,19,42,44H,9-14H2.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 666.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155045516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).