3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one

C18H21F3N4O3 — CID 118167032

About 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one

3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 118167032) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 118167032
• Molecular Formula: C18H21F3N4O3
• Molecular Weight: 398.39 g/mol
• Exact Mass: 398.16
• IUPAC Name: 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one
• SMILES: COc1ccc(-n2nncc2C2CCN(C(=O)C(C)(O)C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C18H21F3N4O3/c1-17(27,18(19,20)21)16(26)24-9-7-12(8-10-24)15-11-22-23-25(15)13-3-5-14(28-2)6-4-13/h3-6,11-12,27H,7-10H2,1-2H3
• InChIKey: FDZJKSTVDVXCNI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.39
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 118167032) is 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one is COc1ccc(-n2nncc2C2CCN(C(=O)C(C)(O)C(F)(F)F)CC2)cc1.

What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one?

The InChIKey is FDZJKSTVDVXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-17(27,18(19,20)21)16(26)24-9-7-12(8-10-24)15-11-22-23-25(15)13-3-5-14(28-2)6-4-13/h3-6,11-12,27H,7-10H2,1-2H3.

What are the key properties of 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one?

3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 398.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-hydroxy-1-[4-[3-(4-methoxyphenyl)triazol-4-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118167032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).