3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H25F3N4O4 — CID 67195649

About 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67195649) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67195649
• Molecular Formula: C27H25F3N4O4
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3ccc(-c4ccc(OC)nc4)cc3)CC2)c1
• InChI: InChI=1S/C25H24N4O2.C2HF3O2/c1-31-23-10-9-22(16-28-23)17-5-7-19(8-6-17)25(30)29-13-11-18(12-14-29)20-3-2-4-21(15-20)24(26)27;3-2(4,5)1(6)7/h2-11,15-16H,12-14H2,1H3,(H3,26,27);(H,6,7)
• InChIKey: LKBZGWRBTOGFEX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 129.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67195649) is 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3ccc(-c4ccc(OC)nc4)cc3)CC2)c1.

What is the InChIKey of 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is LKBZGWRBTOGFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2.C2HF3O2/c1-31-23-10-9-22(16-28-23)17-5-7-19(8-6-17)25(30)29-13-11-18(12-14-29)20-3-2-4-21(15-20)24(26)27;3-2(4,5)1(6)7/h2-11,15-16H,12-14H2,1H3,(H3,26,27);(H,6,7).

What are the key properties of 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(6-methoxy-3-pyridinyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67195649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).