N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

C29H26F4N4O3 — CID 177013117

About N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013117) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013117
• Molecular Formula: C29H26F4N4O3
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C(=C(/N)CO)/C1=N/c1ccccc1
• InChI: InChI=1S/C29H26F4N4O3/c1-2-37-26(35-21-9-4-3-5-10-21)24(22(34)16-38)23(17-11-13-20(30)14-12-17)25(28(37)40)36-27(39)18-7-6-8-19(15-18)29(31,32)33/h3-15,23,25,38H,2,16,34H2,1H3,(H,36,39)/b24-22-,35-26-/t23-,25-/m0/s1
• InChIKey: OTFAFGIXVVFZIA-SOTZZPNHSA-N
• XLogP: 4.52
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (CID 177013117) is N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

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

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

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

The InChIKey is OTFAFGIXVVFZIA-SOTZZPNHSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-2-37-26(35-21-9-4-3-5-10-21)24(22(34)16-38)23(17-11-13-20(30)14-12-17)25(28(37)40)36-27(39)18-7-6-8-19(15-18)29(31,32)33/h3-15,23,25,38H,2,16,34H2,1H3,(H,36,39)/b24-22-,35-26-/t23-,25-/m0/s1.

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

N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 554.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).