[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

C27H34F3N5O3 — CID 118542849

About [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 118542849) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• PubChem CID: 118542849
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• SMILES: CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(N)=[NH2+])c2)C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H33N5O.C2HF3O2/c1-19-15-29(25(31)30(16-19)23-9-5-8-22(14-23)24(26)27)18-21-10-12-28(13-11-21)17-20-6-3-2-4-7-20;3-2(4,5)1(6)7/h2-9,14,19,21H,10-13,15-18H2,1H3,(H3,26,27);(H,6,7)
• InChIKey: QJFJKJLPPLYFJA-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 118542849) is [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(N)=[NH2+])c2)C1.O=C([O-])C(F)(F)F.

What is the InChIKey of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The InChIKey is QJFJKJLPPLYFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.C2HF3O2/c1-19-15-29(25(31)30(16-19)23-9-5-8-22(14-23)24(26)27)18-21-10-12-28(13-11-21)17-20-6-3-2-4-7-20;3-2(4,5)1(6)7/h2-9,14,19,21H,10-13,15-18H2,1H3,(H3,26,27);(H,6,7).

What are the key properties of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 533.60 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118542849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).