N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

C21H25F3N4O3 — CID 166874718

About N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 166874718) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
• PubChem CID: 166874718
• Molecular Formula: C21H25F3N4O3
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.19
• IUPAC Name: N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
• SMILES: CCN1CCC[C@H](NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1=O
• InChI: InChI=1S/C21H25F3N4O3/c1-4-27-9-5-6-16(20(27)31)25-17(29)11-28-19(30)14-8-7-13(21(22,23)24)10-15(14)18(26-28)12(2)3/h7-8,10,12,16H,4-6,9,11H2,1-3H3,(H,25,29)/t16-/m0/s1
• InChIKey: XWPSXQNJUWJKPA-INIZCTEOSA-N
• XLogP: 2.67
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?

The IUPAC name of N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 166874718) is N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?

The canonical SMILES for N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is CCN1CCC[C@H](NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1=O.

What is the InChIKey of N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?

The InChIKey is XWPSXQNJUWJKPA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-4-27-9-5-6-16(20(27)31)25-17(29)11-28-19(30)14-8-7-13(21(22,23)24)10-15(14)18(26-28)12(2)3/h7-8,10,12,16H,4-6,9,11H2,1-3H3,(H,25,29)/t16-/m0/s1.

What are the key properties of N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?

N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 438.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 166874718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).