2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide

C40H56F24N8O20Si8 — CID 102410109

IUPAC2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide
SMILESO=C(NCCC[Si]12O[Si]3(CCCNC(=O)C(F)(F)F)O[Si]4(CCCNC(=O)C(F)(F)F)O[Si](CCCNC(=O)C(F)(F)F)(O1)O[Si]1(CCCNC(=O)C(F)(F)F)O[Si](CCCNC(=O)C(F)(F)F)(O2)O[Si](CCCNC(=O)C(F)(F)F)(O3)O[Si](CCCNC(=O)C(F)(F)F)(O4)O1)C(F)(F)F
InChIInChI=1S/C40H56F24N8O20Si8/c41-33(42,43)25(73)65-9-1-17-93-81-94(18-2-10-66-26(74)34(44,45)46)84-97(21-5-13-69-29(77)37(53,54)55)86-95(82-93,19-3-11-67-27(75)35(47,48)49)88-99(23-7-15-71-31(79)39(59,60)61)89-96(83-93,20-4-12-68-28(76)36(50,51)52)87-98(85-94,22-6-14-70-30(78)38(56,57)58)91-100(90-97,92-99)24-8-16-72-32(80)40(62,63)64/h1-24H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)
InChIKeyDQNNNZXJEYJFJE-UHFFFAOYSA-N
MW1649.56 g/mol
LogP4.31
Rot. Bonds32

About 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide

2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide (PubChem CID 102410109) has the molecular formula C40H56F24N8O20Si8 and a molecular weight of 1649.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide
PubChem CID102410109
Molecular FormulaC40H56F24N8O20Si8
Molecular Weight1649.56 g/mol
Exact Mass1648.14
IUPAC Name2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide
SMILESO=C(NCCC[Si]12O[Si]3(CCCNC(=O)C(F)(F)F)O[Si]4(CCCNC(=O)C(F)(F)F)O[Si](CCCNC(=O)C(F)(F)F)(O1)O[Si]1(CCCNC(=O)C(F)(F)F)O[Si](CCCNC(=O)C(F)(F)F)(O2)O[Si](CCCNC(=O)C(F)(F)F)(O3)O[Si](CCCNC(=O)C(F)(F)F)(O4)O1)C(F)(F)F
InChIInChI=1S/C40H56F24N8O20Si8/c41-33(42,43)25(73)65-9-1-17-93-81-94(18-2-10-66-26(74)34(44,45)46)84-97(21-5-13-69-29(77)37(53,54)55)86-95(82-93,19-3-11-67-27(75)35(47,48)49)88-99(23-7-15-71-31(79)39(59,60)61)89-96(83-93,20-4-12-68-28(76)36(50,51)52)87-98(85-94,22-6-14-70-30(78)38(56,57)58)91-100(90-97,92-99)24-8-16-72-32(80)40(62,63)64/h1-24H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)
InChIKeyDQNNNZXJEYJFJE-UHFFFAOYSA-N
XLogP4.31
TPSA343.56 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.56
LogP ≤ 54.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide (CID 102410109) is 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide is O=C(NCCC[Si]12O[Si]3(CCCNC(=O)C(F)(F)F)O[Si]4(CCCNC(=O)C(F)(F)F)O[Si](CCCNC(=O)C(F)(F)F)(O1)O[Si]1(CCCNC(=O)C(F)(F)F)O[Si](CCCNC(=O)C(F)(F)F)(O2)O[Si](CCCNC(=O)C(F)(F)F)(O3)O[Si](CCCNC(=O)C(F)(F)F)(O4)O1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide?
The InChIKey is DQNNNZXJEYJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56F24N8O20Si8/c41-33(42,43)25(73)65-9-1-17-93-81-94(18-2-10-66-26(74)34(44,45)46)84-97(21-5-13-69-29(77)37(53,54)55)86-95(82-93,19-3-11-67-27(75)35(47,48)49)88-99(23-7-15-71-31(79)39(59,60)61)89-96(83-93,20-4-12-68-28(76)36(50,51)52)87-98(85-94,22-6-14-70-30(78)38(56,57)58)91-100(90-97,92-99)24-8-16-72-32(80)40(62,63)64/h1-24H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80).
What are the key properties of 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide has a molecular weight of 1649.56 g/mol, XLogP of 4.31, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide is sourced from PubChem (CID 102410109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).