N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

C33H32ClF4N5O3 — CID 177013518

About N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013518) has the molecular formula C33H32ClF4N5O3 and a molecular weight of 658.10 g/mol. Its IUPAC name is N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013518
• Molecular Formula: C33H32ClF4N5O3
• Molecular Weight: 658.10 g/mol
• Exact Mass: 657.21
• IUPAC Name: N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-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)C(CCl)C(=O)N(C)C)/C1=N/c1ccccc1
• InChI: InChI=1S/C33H32ClF4N5O3/c1-4-43-29(40-23-11-6-5-7-12-23)26(27(39)24(18-34)31(45)42(2)3)25(19-13-15-22(35)16-14-19)28(32(43)46)41-30(44)20-9-8-10-21(17-20)33(36,37)38/h5-17,24-25,28H,4,18,39H2,1-3H3,(H,41,44)/b27-26-,40-29-
• InChIKey: AHVVTYAKDYRAML-XCMSCAFLSA-N
• XLogP: 5.47
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.10
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (CID 177013518) is N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-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-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-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)C(CCl)C(=O)N(C)C)/C1=N/c1ccccc1.

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

The InChIKey is AHVVTYAKDYRAML-XCMSCAFLSA-N. The full InChI is InChI=1S/C33H32ClF4N5O3/c1-4-43-29(40-23-11-6-5-7-12-23)26(27(39)24(18-34)31(45)42(2)3)25(19-13-15-22(35)16-14-19)28(32(43)46)41-30(44)20-9-8-10-21(17-20)33(36,37)38/h5-17,24-25,28H,4,18,39H2,1-3H3,(H,41,44)/b27-26-,40-29-.

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

N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 658.10 g/mol, XLogP of 5.47, 8 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-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).