(3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C66H58F9IN12O3 — CID 157254341

About (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 157254341) has the molecular formula C66H58F9IN12O3 and a molecular weight of 1365.16 g/mol. Its IUPAC name is (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 157254341
• Molecular Formula: C66H58F9IN12O3
• Molecular Weight: 1365.16 g/mol
• Exact Mass: 1364.37
• IUPAC Name: (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: Cc1cnc(CC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1I)N1C2CCC1C(Cc1ncc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C24H20F4N4O.C23H22FN5O.C19H16F4IN3O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;1-14-12-28-16(13-27-14)10-15-11-17-6-7-20(15)29(17)23(30)18-4-2-5-19(24)21(18)22-25-8-3-9-26-22;20-14-3-1-2-13(17(14)24)18(28)27-12-4-5-15(27)10(6-12)7-16-25-8-11(9-26-16)19(21,22)23/h1-6,9-10,13-14,17,20H,7-8,11-12H2;2-5,8-9,12-13,15,17,20H,6-7,10-11H2,1H3;1-3,8-10,12,15H,4-7H2
• InChIKey: AWSDKYZRTQKFJK-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 176.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.16
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 157254341) is (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cnc(CC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1I)N1C2CCC1C(Cc1ncc(C(F)(F)F)cn1)C2.

What is the InChIKey of (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is AWSDKYZRTQKFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O.C23H22FN5O.C19H16F4IN3O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;1-14-12-28-16(13-27-14)10-15-11-17-6-7-20(15)29(17)23(30)18-4-2-5-19(24)21(18)22-25-8-3-9-26-22;20-14-3-1-2-13(17(14)24)18(28)27-12-4-5-15(27)10(6-12)7-16-25-8-11(9-26-16)19(21,22)23/h1-6,9-10,13-14,17,20H,7-8,11-12H2;2-5,8-9,12-13,15,17,20H,6-7,10-11H2,1H3;1-3,8-10,12,15H,4-7H2.

What are the key properties of (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

(3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1365.16 g/mol, XLogP of 13.02, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 157254341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).