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

C25H25F4N5O — CID 161253749

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

(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 161253749) has the molecular formula C25H25F4N5O and a molecular weight of 487.50 g/mol. Its IUPAC name is (4-fluoro-3-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-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
• PubChem CID: 161253749
• Molecular Formula: C25H25F4N5O
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.20
• IUPAC Name: (4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
• SMILES: Cc1c(F)ccc(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ncc(C(F)(F)F)cn2)c1-c1ncccn1
• InChI: InChI=1S/C25H25F4N5O/c1-15-5-3-12-34(20(15)8-9-21-32-13-17(14-33-21)25(27,28)29)24(35)18-6-7-19(26)16(2)22(18)23-30-10-4-11-31-23/h4,6-7,10-11,13-15,20H,3,5,8-9,12H2,1-2H3/t15-,20-/m1/s1
• InChIKey: VBPSTMGFVFGQBJ-FOIQADDNSA-N
• XLogP: 5.27
• TPSA: 71.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-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-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (CID 161253749) is (4-fluoro-3-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-fluoro-3-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-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is Cc1c(F)ccc(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ncc(C(F)(F)F)cn2)c1-c1ncccn1.

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

The InChIKey is VBPSTMGFVFGQBJ-FOIQADDNSA-N. The full InChI is InChI=1S/C25H25F4N5O/c1-15-5-3-12-34(20(15)8-9-21-32-13-17(14-33-21)25(27,28)29)24(35)18-6-7-19(26)16(2)22(18)23-30-10-4-11-31-23/h4,6-7,10-11,13-15,20H,3,5,8-9,12H2,1-2H3/t15-,20-/m1/s1.

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

(4-fluoro-3-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 487.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-3-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 161253749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).