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

C109H76F10N8O20 — CID 166049263

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

1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate (PubChem CID 166049263) has the molecular formula C109H76F10N8O20 and a molecular weight of 2007.82 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate
• PubChem CID: 166049263
• Molecular Formula: C109H76F10N8O20
• Molecular Weight: 2007.82 g/mol
• Exact Mass: 2006.50
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate
• SMILES: 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(F)C(F)(F)F)C4=O)c2)c1
• InChI: InChI=1S/C109H76F10N8O20/c110-106(109(117,118)119)147-104(137)82(34-56-27-31-121-32-28-56)127-101(134)79-45-85(144-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(130)124-49-75-53-140-75)91-89-83(142-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(128)122-47-73-51-138-73)43-77-87-78(100(133)126(99(77)132)81(33-55-25-29-120-30-26-55)103(136)146-105(107(111,112)113)108(114,115)116)44-84(143-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(129)123-48-74-52-139-74)90(93(87)89)92-86(46-80(102(127)135)88(79)94(91)92)145-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(131)125-50-76-54-141-76/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,122,128)(H,123,129)(H,124,130)(H,125,131)
• InChIKey: OMBXWMYXQZBLET-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 356.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.82
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate (CID 166049263) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate 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(F)C(F)(F)F)C4=O)c2)c1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate?

The InChIKey is OMBXWMYXQZBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H76F10N8O20/c110-106(109(117,118)119)147-104(137)82(34-56-27-31-121-32-28-56)127-101(134)79-45-85(144-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(130)124-49-75-53-140-75)91-89-83(142-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(128)122-47-73-51-138-73)43-77-87-78(100(133)126(99(77)132)81(33-55-25-29-120-30-26-55)103(136)146-105(107(111,112)113)108(114,115)116)44-84(143-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(129)123-48-74-52-139-74)90(93(87)89)92-86(46-80(102(127)135)88(79)94(91)92)145-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(131)125-50-76-54-141-76/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,122,128)(H,123,129)(H,124,130)(H,125,131).

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate?

1,1,1,3,3,3-hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate has a molecular weight of 2007.82 g/mol, XLogP of 18.73, 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 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)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]propanoate is sourced from PubChem (CID 166049263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).