3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione

C26H24F4N6O2 — CID 174277584

About 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione

3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione (PubChem CID 174277584) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione.

Molecular Properties

• Compound Name: 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione
• PubChem CID: 174277584
• Molecular Formula: C26H24F4N6O2
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione
• SMILES: Cc1cnc2c(=O)n(C3CCN(c4c(C)cccc4F)CC3)c(=O)n(Cc3ncccc3C(F)(F)F)c2n1
• InChI: InChI=1S/C26H24F4N6O2/c1-15-5-3-7-19(27)22(15)34-11-8-17(9-12-34)36-24(37)21-23(33-16(2)13-32-21)35(25(36)38)14-20-18(26(28,29)30)6-4-10-31-20/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3
• InChIKey: BLVNGHWDAXZTIH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione?

The IUPAC name of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione (CID 174277584) is 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione.

What is the SMILES notation for 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione?

The canonical SMILES for 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione is Cc1cnc2c(=O)n(C3CCN(c4c(C)cccc4F)CC3)c(=O)n(Cc3ncccc3C(F)(F)F)c2n1.

What is the InChIKey of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione?

The InChIKey is BLVNGHWDAXZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-15-5-3-7-19(27)22(15)34-11-8-17(9-12-34)36-24(37)21-23(33-16(2)13-32-21)35(25(36)38)14-20-18(26(28,29)30)6-4-10-31-20/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3.

What are the key properties of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione?

3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione has a molecular weight of 528.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pteridine-2,4-dione is sourced from PubChem (CID 174277584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).