N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

C33H29F4N5O3 — CID 177013659

About N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013659) has the molecular formula C33H29F4N5O3 and a molecular weight of 619.62 g/mol. Its IUPAC name is N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013659
• Molecular Formula: C33H29F4N5O3
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.22
• IUPAC Name: N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)C(=C(/N)CN2CC=CC2=O)/C1=N/c1ccccc1
• InChI: InChI=1S/C33H29F4N5O3/c1-2-42-30(39-24-10-4-3-5-11-24)28(25(38)19-41-17-7-12-26(41)43)27(20-13-15-23(34)16-14-20)29(32(42)45)40-31(44)21-8-6-9-22(18-21)33(35,36)37/h3-16,18,27,29H,2,17,19,38H2,1H3,(H,40,44)/b28-25-,39-30-
• InChIKey: XHTIWRSJJOEOHC-UWLGMAEWSA-N
• XLogP: 4.93
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (CID 177013659) is N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)C(=C(/N)CN2CC=CC2=O)/C1=N/c1ccccc1.

What is the InChIKey of N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is XHTIWRSJJOEOHC-UWLGMAEWSA-N. The full InChI is InChI=1S/C33H29F4N5O3/c1-2-42-30(39-24-10-4-3-5-11-24)28(25(38)19-41-17-7-12-26(41)43)27(20-13-15-23(34)16-14-20)29(32(42)45)40-31(44)21-8-6-9-22(18-21)33(35,36)37/h3-16,18,27,29H,2,17,19,38H2,1H3,(H,40,44)/b28-25-,39-30-.

What are the key properties of N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 619.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).