1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone

C19H13F4IN4O — CID 58431558

About 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone

1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone (PubChem CID 58431558) has the molecular formula C19H13F4IN4O and a molecular weight of 516.24 g/mol. Its IUPAC name is 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone
• PubChem CID: 58431558
• Molecular Formula: C19H13F4IN4O
• Molecular Weight: 516.24 g/mol
• Exact Mass: 516.01
• IUPAC Name: 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone
• SMILES: O=C(CNc1nccc(C(F)(F)F)n1)c1ccncc1Cc1ccc(I)cc1F
• InChI: InChI=1S/C19H13F4IN4O/c20-15-8-13(24)2-1-11(15)7-12-9-25-5-3-14(12)16(29)10-27-18-26-6-4-17(28-18)19(21,22)23/h1-6,8-9H,7,10H2,(H,26,27,28)
• InChIKey: RNMOWVDXZJMNTB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.24
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone?

The IUPAC name of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone (CID 58431558) is 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone.

What is the SMILES notation for 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone?

The canonical SMILES for 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone is O=C(CNc1nccc(C(F)(F)F)n1)c1ccncc1Cc1ccc(I)cc1F.

What is the InChIKey of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone?

The InChIKey is RNMOWVDXZJMNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4IN4O/c20-15-8-13(24)2-1-11(15)7-12-9-25-5-3-14(12)16(29)10-27-18-26-6-4-17(28-18)19(21,22)23/h1-6,8-9H,7,10H2,(H,26,27,28).

What are the key properties of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone?

1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone has a molecular weight of 516.24 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone is sourced from PubChem (CID 58431558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).