[(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium

C39H42F3N6O4+ — CID 177014708

About [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium

[(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium (PubChem CID 177014708) has the molecular formula C39H42F3N6O4+ and a molecular weight of 715.80 g/mol. Its IUPAC name is [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium.

Molecular Properties

• Compound Name: [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium
• PubChem CID: 177014708
• Molecular Formula: C39H42F3N6O4+
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.32
• IUPAC Name: [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium
• SMILES: C=C(CN1CC2CC1CO2)C(=O)NCc1cccc([C@H]2C(=C(\C)N)/C(=[NH+]/c3ccccc3)N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C39H41F3N6O4/c1-4-48-35(45-29-14-6-5-7-15-29)32(24(3)43)33(34(38(48)51)46-37(50)27-12-9-13-28(17-27)39(40,41)42)26-11-8-10-25(16-26)19-44-36(49)23(2)20-47-21-31-18-30(47)22-52-31/h5-17,30-31,33-34H,2,4,18-22,43H2,1,3H3,(H,44,49)(H,46,50)/p+1/b32-24-,45-35-/t30?,31?,33-,34+/m0/s1
• InChIKey: ZXNRDCFMDVJSMT-SAEQEJSTSA-O
• XLogP: 3.14
• TPSA: 130.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

The IUPAC name of [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium (CID 177014708) is [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium.

What is the SMILES notation for [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

The canonical SMILES for [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium is C=C(CN1CC2CC1CO2)C(=O)NCc1cccc([C@H]2C(=C(\C)N)/C(=[NH+]/c3ccccc3)N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

The InChIKey is ZXNRDCFMDVJSMT-SAEQEJSTSA-O. The full InChI is InChI=1S/C39H41F3N6O4/c1-4-48-35(45-29-14-6-5-7-15-29)32(24(3)43)33(34(38(48)51)46-37(50)27-12-9-13-28(17-27)39(40,41)42)26-11-8-10-25(16-26)19-44-36(49)23(2)20-47-21-31-18-30(47)22-52-31/h5-17,30-31,33-34H,2,4,18-22,43H2,1,3H3,(H,44,49)(H,46,50)/p+1/b32-24-,45-35-/t30?,31?,33-,34+/m0/s1.

What are the key properties of [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium?

[(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium has a molecular weight of 715.80 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,4S,5R)-3-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]piperidin-2-ylidene]-phenylazanium is sourced from PubChem (CID 177014708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).