(2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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

C88H120F14N21O24+ — CID 177091882

About (2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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-[[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]-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 177091882) has the molecular formula C88H120F14N21O24+ and a molecular weight of 2122.02 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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-[[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]-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: 177091882
• Molecular Formula: C88H120F14N21O24+
• Molecular Weight: 2122.02 g/mol
• Exact Mass: 2120.86
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
• InChI: InChI=1S/C88H119F14N21O24/c89-71-72(90)74(92)82(75(93)73(71)91)147-70(131)10-8-6-4-2-1-3-5-7-9-69(130)113-85(16-13-68(129)105-19-25-140-31-34-143-28-22-122-43-55(116-119-122)37-56-40-63(86(94,95)96)106-50-123(56)59-49-146-62(46-126)81(137)78(59)134,14-11-66(127)103-17-23-138-29-32-141-26-20-120-41-53(114-117-120)35-51-38-64(87(97,98)99)111-83(107-51)109-57-47-144-60(44-124)79(135)76(57)132)15-12-67(128)104-18-24-139-30-33-142-27-21-121-42-54(115-118-121)36-52-39-65(88(100,101)102)112-84(108-52)110-58-48-145-61(45-125)80(136)77(58)133/h38-43,50,57-62,76-81,124-126,132-137H,1-37,44-49H2,(H5-,103,104,105,107,108,109,110,111,112,113,127,128,129,130)/p+1/t57-,58-,59-,60+,61+,62+,76+,77+,78+,79-,80-,81-/m0/s1
• InChIKey: FYCFRXOJFGXZNO-GCBXKSCLSA-O
• XLogP: 1.24
• TPSA: 592.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 63
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.02
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

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-[[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]-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-[[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]-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 177091882) is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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-[[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]-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-[[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]-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)nc(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-[[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]-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 FYCFRXOJFGXZNO-GCBXKSCLSA-O. The full InChI is InChI=1S/C88H119F14N21O24/c89-71-72(90)74(92)82(75(93)73(71)91)147-70(131)10-8-6-4-2-1-3-5-7-9-69(130)113-85(16-13-68(129)105-19-25-140-31-34-143-28-22-122-43-55(116-119-122)37-56-40-63(86(94,95)96)106-50-123(56)59-49-146-62(46-126)81(137)78(59)134,14-11-66(127)103-17-23-138-29-32-141-26-20-120-41-53(114-117-120)35-51-38-64(87(97,98)99)111-83(107-51)109-57-47-144-60(44-124)79(135)76(57)132)15-12-67(128)104-18-24-139-30-33-142-27-21-121-42-54(115-118-121)36-52-39-65(88(100,101)102)112-84(108-52)110-58-48-145-61(45-125)80(136)77(58)133/h38-43,50,57-62,76-81,124-126,132-137H,1-37,44-49H2,(H5-,103,104,105,107,108,109,110,111,112,113,127,128,129,130)/p+1/t57-,58-,59-,60+,61+,62+,76+,77+,78+,79-,80-,81-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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-[[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]-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 2122.02 g/mol, XLogP of 1.24, 63 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[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]-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 177091882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).