N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H27F3N4O4 — CID 143453688

About N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 143453688) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 143453688
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(N2CC(N3CCC(/C=N/C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2=O)cc1
• InChI: InChI=1S/C26H27F3N4O4/c1-37-22-7-5-20(6-8-22)33-16-21(12-24(33)35)32-10-9-17(15-32)13-30-23(34)14-31-25(36)18-3-2-4-19(11-18)26(27,28)29/h2-8,11,13,17,21H,9-10,12,14-16H2,1H3,(H,31,36)/b30-13+
• InChIKey: VLAUMSSYPNCSAF-VVEOGCPPSA-N
• XLogP: 3.17
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 143453688) is N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(N2CC(N3CCC(/C=N/C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2=O)cc1.

What is the InChIKey of N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VLAUMSSYPNCSAF-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-37-22-7-5-20(6-8-22)33-16-21(12-24(33)35)32-10-9-17(15-32)13-30-23(34)14-31-25(36)18-3-2-4-19(11-18)26(27,28)29/h2-8,11,13,17,21H,9-10,12,14-16H2,1H3,(H,31,36)/b30-13+.

What are the key properties of N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143453688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).