(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

C89H121F14N20O24+ — CID 169019049

About (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 169019049) has the molecular formula C89H121F14N20O24+ and a molecular weight of 2121.04 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 169019049
• Molecular Formula: C89H121F14N20O24+
• Molecular Weight: 2121.04 g/mol
• Exact Mass: 2119.86
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• SMILES: O=C(CCC(CCC(=O)NCCOCCOCCn1cc(Cc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(Cc2cc(C(F)(F)F)nc[n+]2[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nn1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCOCCOCCn1cc(Cc2cc(C(F)(F)F)cc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
• InChI: InChI=1S/C89H120F14N20O24/c90-73-74(91)76(93)84(77(94)75(73)92)147-72(131)10-8-6-4-2-1-3-5-7-9-71(130)113-86(16-13-70(129)106-19-25-140-31-34-143-28-22-122-44-57(116-119-122)39-58-41-65(88(98,99)100)107-51-123(58)61-50-146-64(47-126)83(137)80(61)134,14-11-68(127)104-17-23-138-29-32-141-26-20-120-42-55(114-117-120)37-53-35-52(87(95,96)97)36-67(108-53)110-59-48-144-62(45-124)81(135)78(59)132)15-12-69(128)105-18-24-139-30-33-142-27-21-121-43-56(115-118-121)38-54-40-66(89(101,102)103)112-85(109-54)111-60-49-145-63(46-125)82(136)79(60)133/h35-36,40-44,51,59-64,78-83,124-126,132-137H,1-34,37-39,45-50H2,(H5-,104,105,106,108,109,110,111,112,113,127,128,129,130)/p+1/t59-,60-,61-,62+,63+,64+,78+,79+,80+,81-,82-,83-,86?/m0/s1
• InChIKey: RGDKIQFBJQRJRR-GFQMMCPSSA-O
• XLogP: 1.84
• TPSA: 579.47 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 63
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.04
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

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'}, {'alert_name': 'quaternary_nitrogen_1', '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-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 169019049) is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is O=C(CCC(CCC(=O)NCCOCCOCCn1cc(Cc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(Cc2cc(C(F)(F)F)nc[n+]2[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nn1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCOCCOCCn1cc(Cc2cc(C(F)(F)F)cc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The InChIKey is RGDKIQFBJQRJRR-GFQMMCPSSA-O. The full InChI is InChI=1S/C89H120F14N20O24/c90-73-74(91)76(93)84(77(94)75(73)92)147-72(131)10-8-6-4-2-1-3-5-7-9-71(130)113-86(16-13-70(129)106-19-25-140-31-34-143-28-22-122-44-57(116-119-122)39-58-41-65(88(98,99)100)107-51-123(58)61-50-146-64(47-126)83(137)80(61)134,14-11-68(127)104-17-23-138-29-32-141-26-20-120-42-55(114-117-120)37-53-35-52(87(95,96)97)36-67(108-53)110-59-48-144-62(45-124)81(135)78(59)132)15-12-69(128)105-18-24-139-30-33-142-27-21-121-43-56(115-118-121)38-54-40-66(89(101,102)103)112-85(109-54)111-60-49-145-63(46-125)82(136)79(60)133/h35-36,40-44,51,59-64,78-83,124-126,132-137H,1-34,37-39,45-50H2,(H5-,104,105,106,108,109,110,111,112,113,127,128,129,130)/p+1/t59-,60-,61-,62+,63+,64+,78+,79+,80+,81-,82-,83-,86?/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 2121.04 g/mol, XLogP of 1.84, 63 rotatable bonds, 15 hydrogen bond donors, and 39 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-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[3-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrimidin-3-ium-4-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 169019049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).