3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate

C112H90F32N8O16S8 — CID 177456392

IUPAC3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cc(C(F)(F)F)ccc1F)OCCCSC1=C(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c4SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)C(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)=C3SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c1SCCCOC(=O)Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C112H90F32N8O16S8/c113-73-17-9-65(105(121,122)123)41-57(73)49-81(153)161-25-1-33-169-89-90(170-34-2-26-162-82(154)50-58-42-66(106(124,125)126)10-18-74(58)114)98-145-97(89)149-99-91(171-35-3-27-163-83(155)51-59-43-67(107(127,128)129)11-19-75(59)115)92(172-36-4-28-164-84(156)52-60-44-68(108(130,131)132)12-20-76(60)116)101(146-99)151-103-95(175-39-7-31-167-87(159)55-63-47-71(111(139,140)141)15-23-79(63)119)96(176-40-8-32-168-88(160)56-64-48-72(112(142,143)144)16-24-80(64)120)104(148-103)152-102-94(174-38-6-30-166-86(158)54-62-46-70(110(136,137)138)14-22-78(62)118)93(100(147-102)150-98)173-37-5-29-165-85(157)53-61-45-69(109(133,134)135)13-21-77(61)117/h9-24,41-48H,1-8,25-40,49-56H2,(H2,145,146,147,148,149,150,151,152)
InChIKeyOQSFYNUVVAYSRJ-UHFFFAOYSA-N
MW2668.46 g/mol
LogP29.52
Rot. Bonds56

About 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate

3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate (PubChem CID 177456392) has the molecular formula C112H90F32N8O16S8 and a molecular weight of 2668.46 g/mol. Its IUPAC name is 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate
PubChem CID177456392
Molecular FormulaC112H90F32N8O16S8
Molecular Weight2668.46 g/mol
Exact Mass2666.37
IUPAC Name3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cc(C(F)(F)F)ccc1F)OCCCSC1=C(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c4SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)C(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)=C3SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c1SCCCOC(=O)Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C112H90F32N8O16S8/c113-73-17-9-65(105(121,122)123)41-57(73)49-81(153)161-25-1-33-169-89-90(170-34-2-26-162-82(154)50-58-42-66(106(124,125)126)10-18-74(58)114)98-145-97(89)149-99-91(171-35-3-27-163-83(155)51-59-43-67(107(127,128)129)11-19-75(59)115)92(172-36-4-28-164-84(156)52-60-44-68(108(130,131)132)12-20-76(60)116)101(146-99)151-103-95(175-39-7-31-167-87(159)55-63-47-71(111(139,140)141)15-23-79(63)119)96(176-40-8-32-168-88(160)56-64-48-72(112(142,143)144)16-24-80(64)120)104(148-103)152-102-94(174-38-6-30-166-86(158)54-62-46-70(110(136,137)138)14-22-78(62)118)93(100(147-102)150-98)173-37-5-29-165-85(157)53-61-45-69(109(133,134)135)13-21-77(61)117/h9-24,41-48H,1-8,25-40,49-56H2,(H2,145,146,147,148,149,150,151,152)
InChIKeyOQSFYNUVVAYSRJ-UHFFFAOYSA-N
XLogP29.52
TPSA319.32 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds56
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002668.46
LogP ≤ 529.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate (CID 177456392) is 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate is O=C(Cc1cc(C(F)(F)F)ccc1F)OCCCSC1=C(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c4SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)C(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)=C3SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c(SCCCOC(=O)Cc2cc(C(F)(F)F)ccc2F)c1SCCCOC(=O)Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is OQSFYNUVVAYSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H90F32N8O16S8/c113-73-17-9-65(105(121,122)123)41-57(73)49-81(153)161-25-1-33-169-89-90(170-34-2-26-162-82(154)50-58-42-66(106(124,125)126)10-18-74(58)114)98-145-97(89)149-99-91(171-35-3-27-163-83(155)51-59-43-67(107(127,128)129)11-19-75(59)115)92(172-36-4-28-164-84(156)52-60-44-68(108(130,131)132)12-20-76(60)116)101(146-99)151-103-95(175-39-7-31-167-87(159)55-63-47-71(111(139,140)141)15-23-79(63)119)96(176-40-8-32-168-88(160)56-64-48-72(112(142,143)144)16-24-80(64)120)104(148-103)152-102-94(174-38-6-30-166-86(158)54-62-46-70(110(136,137)138)14-22-78(62)118)93(100(147-102)150-98)173-37-5-29-165-85(157)53-61-45-69(109(133,134)135)13-21-77(61)117/h9-24,41-48H,1-8,25-40,49-56H2,(H2,145,146,147,148,149,150,151,152).
What are the key properties of 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate?
3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 2668.46 g/mol, XLogP of 29.52, 56 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 177456392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).