3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide

C76H78F6N4O16Si2 — CID 174025382

About 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide

3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide (PubChem CID 174025382) has the molecular formula C76H78F6N4O16Si2 and a molecular weight of 1473.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide
• PubChem CID: 174025382
• Molecular Formula: C76H78F6N4O16Si2
• Molecular Weight: 1473.63 g/mol
• Exact Mass: 1472.49
• IUPAC Name: 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide
• SMILES: CO[Si](CCNC(=O)C(N1C(=O)c2cc(Oc3cccc(C(C)C)c3)c3c4c(Oc5cccc(C(C)C)c5)cc5c6c(cc(Oc7cccc(C(C)C)c7)c(c7c(Oc8cccc(C(C)C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)NCC[Si](OC)(OC)OC)C(F)(F)F)C5=O)C(F)(F)F)(OC)OC
• InChI: InChI=1S/C76H78F6N4O16Si2/c1-39(2)43-19-15-23-47(31-43)99-55-35-51-59-52(72(90)85(71(51)89)67(75(77,78)79)69(87)83-27-29-103(93-9,94-10)95-11)37-57(101-49-25-17-21-45(33-49)41(5)6)63-64-58(102-50-26-18-22-46(34-50)42(7)8)38-54-60-53(36-56(62(66(60)64)61(55)65(59)63)100-48-24-16-20-44(32-48)40(3)4)73(91)86(74(54)92)68(76(80,81)82)70(88)84-28-30-104(96-12,97-13)98-14/h15-26,31-42,67-68H,27-30H2,1-14H3,(H,83,87)(H,84,88)
• InChIKey: SUSKRUWJRNMXLG-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 225.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.63
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide?

The IUPAC name of 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide (CID 174025382) is 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide.

What is the SMILES notation for 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide?

The canonical SMILES for 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide is CO[Si](CCNC(=O)C(N1C(=O)c2cc(Oc3cccc(C(C)C)c3)c3c4c(Oc5cccc(C(C)C)c5)cc5c6c(cc(Oc7cccc(C(C)C)c7)c(c7c(Oc8cccc(C(C)C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)NCC[Si](OC)(OC)OC)C(F)(F)F)C5=O)C(F)(F)F)(OC)OC.

What is the InChIKey of 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide?

The InChIKey is SUSKRUWJRNMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78F6N4O16Si2/c1-39(2)43-19-15-23-47(31-43)99-55-35-51-59-52(72(90)85(71(51)89)67(75(77,78)79)69(87)83-27-29-103(93-9,94-10)95-11)37-57(101-49-25-17-21-45(33-49)41(5)6)63-64-58(102-50-26-18-22-46(34-50)42(7)8)38-54-60-53(36-56(62(66(60)64)61(55)65(59)63)100-48-24-16-20-44(32-48)40(3)4)73(91)86(74(54)92)68(76(80,81)82)70(88)84-28-30-104(96-12,97-13)98-14/h15-26,31-42,67-68H,27-30H2,1-14H3,(H,83,87)(H,84,88).

What are the key properties of 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide?

3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide has a molecular weight of 1473.63 g/mol, XLogP of 16.44, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide is sourced from PubChem (CID 174025382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).