(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone

C₂₅H₂₆F₃N₅O — CID 159879394

About (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone

(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 159879394) has the molecular formula C₂₅H₂₆F₃N₅O and a molecular weight of 469.51 g/mol. Its IUPAC name is (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
• PubChem CID: 159879394
• Molecular Formula: C₂₅H₂₆F₃N₅O
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.21
• IUPAC Name: (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ncc(C(F)(F)F)cn2)c(-c2ncccn2)c1
• InChI: InChI=1S/C25H26F3N5O/c1-16-6-7-19(20(13-16)23-29-10-4-11-30-23)24(34)33-12-3-5-17(2)21(33)8-9-22-31-14-18(15-32-22)25(26,27)28/h4,6-7,10-11,13-15,17,21H,3,5,8-9,12H2,1-2H3/t17-,21-/m1/s1
• InChIKey: NTIIHYFWGLKFGX-DYESRHJHSA-N
• XLogP: 5.13
• TPSA: 71.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?

The IUPAC name of (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (CID 159879394) is (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?

The canonical SMILES for (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ncc(C(F)(F)F)cn2)c(-c2ncccn2)c1.

What is the InChIKey of (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?

The InChIKey is NTIIHYFWGLKFGX-DYESRHJHSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-16-6-7-19(20(13-16)23-29-10-4-11-30-23)24(34)33-12-3-5-17(2)21(33)8-9-22-31-14-18(15-32-22)25(26,27)28/h4,6-7,10-11,13-15,17,21H,3,5,8-9,12H2,1-2H3/t17-,21-/m1/s1.

What are the key properties of (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?

(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 469.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 159879394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159879394 — identifiers, structure, computed properties (public domain)

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