N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane

C109H134B3F12N13O13 — CID 158954509

About N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane

N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane (PubChem CID 158954509) has the molecular formula C109H134B3F12N13O13 and a molecular weight of 2094.76 g/mol. Its IUPAC name is N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane.

Molecular Properties

• Compound Name: N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane
• PubChem CID: 158954509
• Molecular Formula: C109H134B3F12N13O13
• Molecular Weight: 2094.76 g/mol
• Exact Mass: 2094.03
• IUPAC Name: N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane
• SMILES: C.C.C.C.CB(O)N(CCO)Cc1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(=O)O)n2)cc1.CB(O)N(CCO)Cc1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CN(CCO)B(C)O)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CCCCO)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H31BF3N3O4.C26H30BF3N4O3.C26H29BF3N3O4.C26H28F3N3O2.4CH4/c1-28(37)34(13-14-35)18-20-9-7-19(8-10-20)15-25-32-17-23(27(29,30)31)24(33-25)12-11-21-5-3-4-6-22(21)16-26(36)38-2;1-27(37)34(12-13-35)17-19-8-6-18(7-9-19)14-25-32-16-22(26(28,29)30)23(33-25)11-10-20-4-2-3-5-21(20)15-24(31)36;1-27(37)33(12-13-34)17-19-8-6-18(7-9-19)14-24-31-16-22(26(28,29)30)23(32-24)11-10-20-4-2-3-5-21(20)15-25(35)36;27-26(28,29)22-17-31-25(15-19-10-8-18(9-11-19)5-3-4-14-33)32-23(22)13-12-20-6-1-2-7-21(20)16-24(30)34;;;;/h3-10,17,35,37H,11-16,18H2,1-2H3;2-9,16,35,37H,10-15,17H2,1H3,(H2,31,36);2-9,16,34,37H,10-15,17H2,1H3,(H,35,36);1-2,6-11,17,33H,3-5,12-16H2,(H2,30,34);4*1H4
• InChIKey: JLVKUZTUGVNLAT-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 404.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.76
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane?

The IUPAC name of N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane (CID 158954509) is N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane.

What is the SMILES notation for N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane?

The canonical SMILES for N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane is C.C.C.C.CB(O)N(CCO)Cc1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(=O)O)n2)cc1.CB(O)N(CCO)Cc1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CN(CCO)B(C)O)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CCCCO)cc2)ncc1C(F)(F)F.

What is the InChIKey of N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane?

The InChIKey is JLVKUZTUGVNLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BF3N3O4.C26H30BF3N4O3.C26H29BF3N3O4.C26H28F3N3O2.4CH4/c1-28(37)34(13-14-35)18-20-9-7-19(8-10-20)15-25-32-17-23(27(29,30)31)24(33-25)12-11-21-5-3-4-6-22(21)16-26(36)38-2;1-27(37)34(12-13-35)17-19-8-6-18(7-9-19)14-25-32-16-22(26(28,29)30)23(33-25)11-10-20-4-2-3-5-21(20)15-24(31)36;1-27(37)33(12-13-34)17-19-8-6-18(7-9-19)14-24-31-16-22(26(28,29)30)23(32-24)11-10-20-4-2-3-5-21(20)15-25(35)36;27-26(28,29)22-17-31-25(15-19-10-8-18(9-11-19)5-3-4-14-33)32-23(22)13-12-20-6-1-2-7-21(20)16-24(30)34;;;;/h3-10,17,35,37H,11-16,18H2,1-2H3;2-9,16,35,37H,10-15,17H2,1H3,(H2,31,36);2-9,16,34,37H,10-15,17H2,1H3,(H,35,36);1-2,6-11,17,33H,3-5,12-16H2,(H2,30,34);4*1H4.

What are the key properties of N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane?

N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane has a molecular weight of 2094.76 g/mol, XLogP of 16.46, 47 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-N-(2-hydroxyethyl)-methylboronamidic acid;2-[2-[2-[2-[[4-(4-hydroxybutyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[4-[[2-hydroxyethyl-[hydroxy(methyl)boranyl]amino]methyl]phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid;N-(2-hydroxyethyl)-N-[[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]methyl]-methylboronamidic acid;methane is sourced from PubChem (CID 158954509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).