(2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C18H19ClF3N3O2 — CID 118182694

About (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 118182694) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 118182694
• Molecular Formula: C18H19ClF3N3O2
• Molecular Weight: 401.82 g/mol
• Exact Mass: 401.11
• IUPAC Name: (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
• SMILES: C[C@@](O)(C(=O)N1CCC(c2ccnn2-c2cccc(Cl)c2)CC1)C(F)(F)F
• InChI: InChI=1S/C18H19ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-9-6-12(7-10-24)15-5-8-23-25(15)14-4-2-3-13(19)11-14/h2-5,8,11-12,27H,6-7,9-10H2,1H3/t17-/m1/s1
• InChIKey: WMBGLYZEKRJIBJ-QGZVFWFLSA-N
• XLogP: 3.55
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.82
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 118182694) is (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

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

The canonical SMILES for (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@](O)(C(=O)N1CCC(c2ccnn2-c2cccc(Cl)c2)CC1)C(F)(F)F.

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

The InChIKey is WMBGLYZEKRJIBJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-9-6-12(7-10-24)15-5-8-23-25(15)14-4-2-3-13(19)11-14/h2-5,8,11-12,27H,6-7,9-10H2,1H3/t17-/m1/s1.

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

(2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 401.82 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118182694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).