tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C92H118BBrF6N14O15S2 — CID 161227650

About tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 161227650) has the molecular formula C92H118BBrF6N14O15S2 and a molecular weight of 1928.88 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 161227650
• Molecular Formula: C92H118BBrF6N14O15S2
• Molecular Weight: 1928.88 g/mol
• Exact Mass: 1926.75
• IUPAC Name: tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(Br)cc1.CC1(C)OB(c2ccncc2)OC1(C)C.CCC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(-c4ccncc4)cc3)nc(C(F)(F)F)n2)CC1.CCC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)O)nc(C(F)(F)F)n2)CC1.NCCc1ccc(-c2ccncc2)cc1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C34H41F3N6O2.C21H29F3N4O3.C13H18BrNO2.C13H14N2.C11H16BNO2.2O3S/c1-2-28(44)6-3-5-24-15-21-42(22-16-24)30-23-31(41-33(40-30)34(35,36)37)43-20-4-7-29(43)32(45)39-19-12-25-8-10-26(11-9-25)27-13-17-38-18-14-27;1-2-15(29)6-3-5-14-8-11-27(12-9-14)17-13-18(26-20(25-17)21(22,23)24)28-10-4-7-16(28)19(30)31;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;14-8-5-11-1-3-12(4-2-11)13-6-9-15-10-7-13;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-4(2)3/h8-11,13-14,17-18,23-24,29H,2-7,12,15-16,19-22H2,1H3,(H,39,45);13-14,16H,2-12H2,1H3,(H,30,31);4-7H,8-9H2,1-3H3,(H,15,16);1-4,6-7,9-10H,5,8,14H2;5-8H,1-4H3;;/t29-;16-;;;;;/m00...../s1
• InChIKey: UYIHVJHEHJHDBH-DKMLPGGHSA-N
• XLogP: 15.30
• TPSA: 388.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.88
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 161227650) is tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)OC(=O)NCCc1ccc(Br)cc1.CC1(C)OB(c2ccncc2)OC1(C)C.CCC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(-c4ccncc4)cc3)nc(C(F)(F)F)n2)CC1.CCC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)O)nc(C(F)(F)F)n2)CC1.NCCc1ccc(-c2ccncc2)cc1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is UYIHVJHEHJHDBH-DKMLPGGHSA-N. The full InChI is InChI=1S/C34H41F3N6O2.C21H29F3N4O3.C13H18BrNO2.C13H14N2.C11H16BNO2.2O3S/c1-2-28(44)6-3-5-24-15-21-42(22-16-24)30-23-31(41-33(40-30)34(35,36)37)43-20-4-7-29(43)32(45)39-19-12-25-8-10-26(11-9-25)27-13-17-38-18-14-27;1-2-15(29)6-3-5-14-8-11-27(12-9-14)17-13-18(26-20(25-17)21(22,23)24)28-10-4-7-16(28)19(30)31;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;14-8-5-11-1-3-12(4-2-11)13-6-9-15-10-7-13;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-4(2)3/h8-11,13-14,17-18,23-24,29H,2-7,12,15-16,19-22H2,1H3,(H,39,45);13-14,16H,2-12H2,1H3,(H,30,31);4-7H,8-9H2,1-3H3,(H,15,16);1-4,6-7,9-10H,5,8,14H2;5-8H,1-4H3;;/t29-;16-;;;;;/m00...../s1.

What are the key properties of tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1928.88 g/mol, XLogP of 15.30, 27 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[6-[4-(4-oxohexyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;2-(4-pyridin-4-ylphenyl)ethanamine;bis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 161227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).