N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

C31H27F3N4O6 — CID 10416272

About N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 10416272) has the molecular formula C31H27F3N4O6 and a molecular weight of 608.57 g/mol. Its IUPAC name is N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
• PubChem CID: 10416272
• Molecular Formula: C31H27F3N4O6
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.19
• IUPAC Name: N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
• SMILES: O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
• InChI: InChI=1S/C31H27F3N4O6/c32-31(33,34)22-6-8-28(40)37(16-22)17-27(39)35-15-24-14-21-13-19(5-7-26(21)44-24)29(41)36-11-9-23(10-12-36)38-25-4-2-1-3-20(25)18-43-30(38)42/h1-8,13-14,16,23H,9-12,15,17-18H2,(H,35,39)
• InChIKey: IPCCGVSSQPPAAN-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

The IUPAC name of N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (CID 10416272) is N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

What is the SMILES notation for N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

The canonical SMILES for N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1.

What is the InChIKey of N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

The InChIKey is IPCCGVSSQPPAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O6/c32-31(33,34)22-6-8-28(40)37(16-22)17-27(39)35-15-24-14-21-13-19(5-7-26(21)44-24)29(41)36-11-9-23(10-12-36)38-25-4-2-1-3-20(25)18-43-30(38)42/h1-8,13-14,16,23H,9-12,15,17-18H2,(H,35,39).

What are the key properties of N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 608.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 10416272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).