1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate

C110H76F12N8O20 — CID 166049280

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate
SMILESO=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C4=O)c2)c1
InChIInChI=1S/C110H76F12N8O20/c111-107(112,113)105(108(114,115)116)149-103(139)81(33-55-25-29-123-30-26-55)129-99(135)77-43-83(145-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(131)125-47-73-51-141-73)89-90-84(146-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(132)126-48-74-52-142-74)44-79-88-80(102(138)130(101(79)137)82(34-56-27-31-124-32-28-56)104(140)150-106(109(117,118)119)110(120,121)122)46-86(148-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(134)128-50-76-54-144-76)92(94(88)90)91-85(45-78(100(129)136)87(77)93(89)91)147-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(133)127-49-75-53-143-75/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,125,131)(H,126,132)(H,127,133)(H,128,134)
InChIKeyLJIRILXJPBLKSV-UHFFFAOYSA-N
MW2057.83 g/mol
LogP19.37
Rot. Bonds34

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate (PubChem CID 166049280) has the molecular formula C110H76F12N8O20 and a molecular weight of 2057.83 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate
PubChem CID166049280
Molecular FormulaC110H76F12N8O20
Molecular Weight2057.83 g/mol
Exact Mass2056.50
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate
SMILESO=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C4=O)c2)c1
InChIInChI=1S/C110H76F12N8O20/c111-107(112,113)105(108(114,115)116)149-103(139)81(33-55-25-29-123-30-26-55)129-99(135)77-43-83(145-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(131)125-47-73-51-141-73)89-90-84(146-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(132)126-48-74-52-142-74)44-79-88-80(102(138)130(101(79)137)82(34-56-27-31-124-32-28-56)104(140)150-106(109(117,118)119)110(120,121)122)46-86(148-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(134)128-50-76-54-144-76)92(94(88)90)91-85(45-78(100(129)136)87(77)93(89)91)147-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(133)127-49-75-53-143-75/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,125,131)(H,126,132)(H,127,133)(H,128,134)
InChIKeyLJIRILXJPBLKSV-UHFFFAOYSA-N
XLogP19.37
TPSA356.58 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002057.83
LogP ≤ 519.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate (CID 166049280) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate is O=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C4=O)c2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate?
The InChIKey is LJIRILXJPBLKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H76F12N8O20/c111-107(112,113)105(108(114,115)116)149-103(139)81(33-55-25-29-123-30-26-55)129-99(135)77-43-83(145-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(131)125-47-73-51-141-73)89-90-84(146-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(132)126-48-74-52-142-74)44-79-88-80(102(138)130(101(79)137)82(34-56-27-31-124-32-28-56)104(140)150-106(109(117,118)119)110(120,121)122)46-86(148-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(134)128-50-76-54-144-76)92(94(88)90)91-85(45-78(100(129)136)87(77)93(89)91)147-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(133)127-49-75-53-143-75/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,125,131)(H,126,132)(H,127,133)(H,128,134).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate has a molecular weight of 2057.83 g/mol, XLogP of 19.37, 34 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-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]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 166049280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).