(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

C24H22F4N4O2 — CID 118320050

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (PubChem CID 118320050) has the molecular formula C24H22F4N4O2 and a molecular weight of 474.46 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
• PubChem CID: 118320050
• Molecular Formula: C24H22F4N4O2
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.17
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)[C@@H]1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H22F4N4O2/c1-15-5-3-12-32(19(15)14-34-20-9-8-16(13-31-20)24(26,27)28)23(33)17-6-2-7-18(25)21(17)22-29-10-4-11-30-22/h2,4,6-11,13,15,19H,3,5,12,14H2,1H3/t15-,19-/m1/s1
• InChIKey: MGPBZAALKPCTHC-DNVCBOLYSA-N
• XLogP: 5.02
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (CID 118320050) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

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

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)[C@@H]1COc1ccc(C(F)(F)F)cn1.

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

The InChIKey is MGPBZAALKPCTHC-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H22F4N4O2/c1-15-5-3-12-32(19(15)14-34-20-9-8-16(13-31-20)24(26,27)28)23(33)17-6-2-7-18(25)21(17)22-29-10-4-11-30-22/h2,4,6-11,13,15,19H,3,5,12,14H2,1H3/t15-,19-/m1/s1.

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

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone has a molecular weight of 474.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118320050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).