(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C25H25F4N5O — CID 123868521

About (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123868521) has the molecular formula C25H25F4N5O and a molecular weight of 487.50 g/mol. Its IUPAC name is (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 123868521
• Molecular Formula: C25H25F4N5O
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.20
• IUPAC Name: (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1F
• InChI: InChI=1S/C25H25F4N5O/c1-15-5-3-12-34(19(15)14-33-20-9-7-17(13-32-20)25(27,28)29)24(35)21-18(8-6-16(2)22(21)26)23-30-10-4-11-31-23/h4,6-11,13,15,19H,3,5,12,14H2,1-2H3,(H,32,33)
• InChIKey: BHKAARNFDMVAKX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• 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	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123868521) is (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1F.

What is the InChIKey of (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

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

What are the key properties of (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 487.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123868521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).