3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one

C18H18F6N4O2 — CID 123598507

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 123598507) has the molecular formula C18H18F6N4O2 and a molecular weight of 436.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 123598507
• Molecular Formula: C18H18F6N4O2
• Molecular Weight: 436.36 g/mol
• Exact Mass: 436.13
• IUPAC Name: 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(O)(C(=O)N1CCC(c2ccn(-c3ccc(C(F)(F)F)cn3)n2)CC1)C(F)(F)F
• InChI: InChI=1S/C18H18F6N4O2/c1-16(30,18(22,23)24)15(29)27-7-4-11(5-8-27)13-6-9-28(26-13)14-3-2-12(10-25-14)17(19,20)21/h2-3,6,9-11,30H,4-5,7-8H2,1H3
• InChIKey: QKQXGIVIZIDCAG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 123598507) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one is CC(O)(C(=O)N1CCC(c2ccn(-c3ccc(C(F)(F)F)cn3)n2)CC1)C(F)(F)F.

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

The InChIKey is QKQXGIVIZIDCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O2/c1-16(30,18(22,23)24)15(29)27-7-4-11(5-8-27)13-6-9-28(26-13)14-3-2-12(10-25-14)17(19,20)21/h2-3,6,9-11,30H,4-5,7-8H2,1H3.

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

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 436.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 123598507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).