[(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate

C29H35F3N4O4 — CID 10745453

About [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate

[(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate (PubChem CID 10745453) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
• PubChem CID: 10745453
• Molecular Formula: C29H35F3N4O4
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
• SMILES: C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cccc(/C(N)=N/OC(=O)C(F)(F)F)c2)Oc2ccccc21
• InChI: InChI=1S/C29H35F3N4O4/c1-19-10-8-11-20(2)35(19)16-6-3-7-17-36-23-14-4-5-15-24(23)39-25(27(36)37)21-12-9-13-22(18-21)26(33)34-40-28(38)29(30,31)32/h4-5,9,12-15,18-20,25H,3,6-8,10-11,16-17H2,1-2H3,(H2,33,34)/t19-,20+,25?
• InChIKey: RZQDOHYQJJLMDK-WPUZRXDDSA-N
• XLogP: 5.31
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate (CID 10745453) is [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cccc(/C(N)=N/OC(=O)C(F)(F)F)c2)Oc2ccccc21.

What is the InChIKey of [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?

The InChIKey is RZQDOHYQJJLMDK-WPUZRXDDSA-N. The full InChI is InChI=1S/C29H35F3N4O4/c1-19-10-8-11-20(2)35(19)16-6-3-7-17-36-23-14-4-5-15-24(23)39-25(27(36)37)21-12-9-13-22(18-21)26(33)34-40-28(38)29(30,31)32/h4-5,9,12-15,18-20,25H,3,6-8,10-11,16-17H2,1-2H3,(H2,33,34)/t19-,20+,25?.

What are the key properties of [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?

[(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate has a molecular weight of 560.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10745453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).