[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone

C25H31F3N6O2 — CID 72642300

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone (PubChem CID 72642300) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone
• PubChem CID: 72642300
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone
• SMILES: Nc1cc(CN2CCC(C(=O)N3CCC(C(=NOCC(F)(F)F)c4ccccn4)CC3)CC2)ccn1
• InChI: InChI=1S/C25H31F3N6O2/c26-25(27,28)17-36-32-23(21-3-1-2-9-30-21)19-7-13-34(14-8-19)24(35)20-5-11-33(12-6-20)16-18-4-10-31-22(29)15-18/h1-4,9-10,15,19-20H,5-8,11-14,16-17H2,(H2,29,31)
• InChIKey: RVFIATDXXZBWLZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 96.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone (CID 72642300) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCC(C(=NOCC(F)(F)F)c4ccccn4)CC3)CC2)ccn1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone?

The InChIKey is RVFIATDXXZBWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c26-25(27,28)17-36-32-23(21-3-1-2-9-30-21)19-7-13-34(14-8-19)24(35)20-5-11-33(12-6-20)16-18-4-10-31-22(29)15-18/h1-4,9-10,15,19-20H,5-8,11-14,16-17H2,(H2,29,31).

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 504.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 72642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).