(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate

C71H90F14N20O12 — CID 170096583

About (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate

(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate (PubChem CID 170096583) has the molecular formula C71H90F14N20O12 and a molecular weight of 1681.60 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 170096583
• Molecular Formula: C71H90F14N20O12
• Molecular Weight: 1681.60 g/mol
• Exact Mass: 1680.68
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate
• SMILES: Nc1cc(C(F)(F)F)cc(Cc2cn(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCn3cc(Cc4cc(C(F)(F)F)ncn4)nn3)(CCC(=O)NCCOCCOCCn3cc(Cc4cc(C(F)(F)F)nc(N)n4)nn3)NC(=O)CCCCCCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)n1
• InChI: InChI=1S/C71H90F14N20O12/c72-61-62(73)64(75)66(65(76)63(61)74)117-60(110)10-8-6-4-2-1-3-5-7-9-59(109)96-68(14-11-56(106)88-17-23-111-29-32-114-26-20-103-42-50(97-100-103)37-47-40-53(70(80,81)82)92-45-91-47,15-12-57(107)89-18-24-112-30-33-115-27-21-104-43-51(98-101-104)38-48-35-46(69(77,78)79)36-55(86)93-48)16-13-58(108)90-19-25-113-31-34-116-28-22-105-44-52(99-102-105)39-49-41-54(71(83,84)85)95-67(87)94-49/h35-36,40-45H,1-34,37-39H2,(H2,86,93)(H,88,106)(H,89,107)(H,90,108)(H,96,109)(H2,87,94,95)
• InChIKey: AGOQFVUOAOEAKW-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 406.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 55
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.60
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate (CID 170096583) is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate is Nc1cc(C(F)(F)F)cc(Cc2cn(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCn3cc(Cc4cc(C(F)(F)F)ncn4)nn3)(CCC(=O)NCCOCCOCCn3cc(Cc4cc(C(F)(F)F)nc(N)n4)nn3)NC(=O)CCCCCCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)n1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate?

The InChIKey is AGOQFVUOAOEAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H90F14N20O12/c72-61-62(73)64(75)66(65(76)63(61)74)117-60(110)10-8-6-4-2-1-3-5-7-9-59(109)96-68(14-11-56(106)88-17-23-111-29-32-114-26-20-103-42-50(97-100-103)37-47-40-53(70(80,81)82)92-45-91-47,15-12-57(107)89-18-24-112-30-33-115-27-21-104-43-51(98-101-104)38-48-35-46(69(77,78)79)36-55(86)93-48)16-13-58(108)90-19-25-113-31-34-116-28-22-105-44-52(99-102-105)39-49-41-54(71(83,84)85)95-67(87)94-49/h35-36,40-45H,1-34,37-39H2,(H2,86,93)(H,88,106)(H,89,107)(H,90,108)(H,96,109)(H2,87,94,95).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate?

(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 1681.60 g/mol, XLogP of 7.68, 55 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxo-7-[2-[2-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]heptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 170096583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).