[(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium

C29H25F4N4O4+ — CID 177013150

About [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium

[(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium (PubChem CID 177013150) has the molecular formula C29H25F4N4O4+ and a molecular weight of 569.54 g/mol. Its IUPAC name is [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium.

Molecular Properties

• Compound Name: [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium
• PubChem CID: 177013150
• Molecular Formula: C29H25F4N4O4+
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.18
• IUPAC Name: [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C(=C(/N)C(=O)O)/C1=[NH+]/c1ccccc1
• InChI: InChI=1S/C29H24F4N4O4/c1-2-37-25(35-20-9-4-3-5-10-20)22(23(34)28(40)41)21(16-11-13-19(30)14-12-16)24(27(37)39)36-26(38)17-7-6-8-18(15-17)29(31,32)33/h3-15,21,24H,2,34H2,1H3,(H,36,38)(H,40,41)/p+1/b23-22-,35-25-/t21-,24-/m0/s1
• InChIKey: RPVXAMZEBZDSKR-NKQYFXBCSA-O
• XLogP: 2.70
• TPSA: 126.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

The IUPAC name of [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium (CID 177013150) is [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium.

What is the SMILES notation for [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

The canonical SMILES for [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C(=C(/N)C(=O)O)/C1=[NH+]/c1ccccc1.

What is the InChIKey of [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

The InChIKey is RPVXAMZEBZDSKR-NKQYFXBCSA-O. The full InChI is InChI=1S/C29H24F4N4O4/c1-2-37-25(35-20-9-4-3-5-10-20)22(23(34)28(40)41)21(16-11-13-19(30)14-12-16)24(27(37)39)36-26(38)17-7-6-8-18(15-17)29(31,32)33/h3-15,21,24H,2,34H2,1H3,(H,36,38)(H,40,41)/p+1/b23-22-,35-25-/t21-,24-/m0/s1.

What are the key properties of [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

[(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium has a molecular weight of 569.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,4S,5S)-3-[amino(carboxy)methylidene]-1-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium is sourced from PubChem (CID 177013150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).