2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C27H22F4N6O3 — CID 118393267

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393267) has the molecular formula C27H22F4N6O3 and a molecular weight of 554.50 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 118393267
• Molecular Formula: C27H22F4N6O3
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCCOC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C27H22F4N6O3/c1-36-10-8-21(35-36)17-12-18(20(28)13-19(17)27(29,30)31)25(38)33-22-14-32-23(15-37-9-5-11-40-26(37)39)34-24(22)16-6-3-2-4-7-16/h2-4,6-8,10,12-14H,5,9,11,15H2,1H3,(H,33,38)
• InChIKey: PWVCHIZHIAUAJO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393267) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCCOC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is PWVCHIZHIAUAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O3/c1-36-10-8-21(35-36)17-12-18(20(28)13-19(17)27(29,30)31)25(38)33-22-14-32-23(15-37-9-5-11-40-26(37)39)34-24(22)16-6-3-2-4-7-16/h2-4,6-8,10,12-14H,5,9,11,15H2,1H3,(H,33,38).

What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 554.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxo-1,3-oxazinan-3-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).