2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone

C57H46BrF9N10O7 — CID 158234113

About 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone

2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone (PubChem CID 158234113) has the molecular formula C57H46BrF9N10O7 and a molecular weight of 1233.94 g/mol. Its IUPAC name is 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
• PubChem CID: 158234113
• Molecular Formula: C57H46BrF9N10O7
• Molecular Weight: 1233.94 g/mol
• Exact Mass: 1232.26
• IUPAC Name: 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
• SMILES: CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CON(C)C(=O)c1cncnc1.FC(F)(F)Oc1ccc(-c2ccc(Br)nc2)cc1.O=C(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C21H20F3N3O2.C17H10F3N3O2.C12H7BrF3NO.C7H9N3O2/c1-19(2,3)20(28,16-11-25-13-26-12-16)18-9-6-15(10-27-18)14-4-7-17(8-5-14)29-21(22,23)24;18-17(19,20)25-14-4-1-11(2-5-14)12-3-6-15(23-9-12)16(24)13-7-21-10-22-8-13;13-11-6-3-9(7-17-11)8-1-4-10(5-2-8)18-12(14,15)16;1-10(12-2)7(11)6-3-8-5-9-4-6/h4-13,28H,1-3H3;1-10H;1-7H;3-5H,1-2H3
• InChIKey: GETCMQVIJWOJGC-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 210.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.94
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?

The IUPAC name of 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone (CID 158234113) is 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone.

What is the SMILES notation for 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?

The canonical SMILES for 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone is CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CON(C)C(=O)c1cncnc1.FC(F)(F)Oc1ccc(-c2ccc(Br)nc2)cc1.O=C(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.

What is the InChIKey of 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?

The InChIKey is GETCMQVIJWOJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2.C17H10F3N3O2.C12H7BrF3NO.C7H9N3O2/c1-19(2,3)20(28,16-11-25-13-26-12-16)18-9-6-15(10-27-18)14-4-7-17(8-5-14)29-21(22,23)24;18-17(19,20)25-14-4-1-11(2-5-14)12-3-6-15(23-9-12)16(24)13-7-21-10-22-8-13;13-11-6-3-9(7-17-11)8-1-4-10(5-2-8)18-12(14,15)16;1-10(12-2)7(11)6-3-8-5-9-4-6/h4-13,28H,1-3H3;1-10H;1-7H;3-5H,1-2H3.

What are the key properties of 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?

2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone has a molecular weight of 1233.94 g/mol, XLogP of 12.91, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 158234113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).