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

C90H122F14N20O27 — CID 169018981

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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 169018981) has the molecular formula C90H122F14N20O27 and a molecular weight of 2182.05 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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 169018981
• Molecular Formula: C90H122F14N20O27
• Molecular Weight: 2182.05 g/mol
• Exact Mass: 2180.86
• 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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• SMILES: O=C(CCC(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)cc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)cc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
• InChI: InChI=1S/C90H122F14N20O27/c91-74-75(92)77(94)85(78(95)76(74)93)151-73(132)10-8-6-4-2-1-3-5-7-9-69(131)115-87(14-11-66(128)105-17-23-139-29-32-142-26-20-122-40-54(116-119-122)46-148-70-37-52(88(96,97)98)35-64(112-70)108-57-49-145-60(43-125)82(136)79(57)133,15-12-67(129)106-18-24-140-30-33-143-27-21-123-41-55(117-120-123)47-149-71-38-53(89(99,100)101)36-65(113-71)109-58-50-146-61(44-126)83(137)80(58)134)16-13-68(130)107-19-25-141-31-34-144-28-22-124-42-56(118-121-124)48-150-72-39-63(90(102,103)104)111-86(114-72)110-59-51-147-62(45-127)84(138)81(59)135/h35-42,57-62,79-84,125-127,133-138H,1-34,43-51H2,(H,105,128)(H,106,129)(H,107,130)(H,108,112)(H,109,113)(H,115,131)(H,110,111,114)/t57-,58-,59-,60+,61+,62+,79+,80+,81+,82-,83-,84-/m0/s1
• InChIKey: ZROMJXRVFARXCP-SUGOXKPSSA-N
• XLogP: 2.76
• TPSA: 615.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 67
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.05
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

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-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 169018981) 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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is O=C(CCC(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)cc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCOCCOCCn1cc(COc2cc(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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The InChIKey is ZROMJXRVFARXCP-SUGOXKPSSA-N. The full InChI is InChI=1S/C90H122F14N20O27/c91-74-75(92)77(94)85(78(95)76(74)93)151-73(132)10-8-6-4-2-1-3-5-7-9-69(131)115-87(14-11-66(128)105-17-23-139-29-32-142-26-20-122-40-54(116-119-122)46-148-70-37-52(88(96,97)98)35-64(112-70)108-57-49-145-60(43-125)82(136)79(57)133,15-12-67(129)106-18-24-140-30-33-143-27-21-123-41-55(117-120-123)47-149-71-38-53(89(99,100)101)36-65(113-71)109-58-50-146-61(44-126)83(137)80(58)134)16-13-68(130)107-19-25-141-31-34-144-28-22-124-42-56(118-121-124)48-150-72-39-63(90(102,103)104)111-86(114-72)110-59-51-147-62(45-127)84(138)81(59)135/h35-42,57-62,79-84,125-127,133-138H,1-34,43-51H2,(H,105,128)(H,106,129)(H,107,130)(H,108,112)(H,109,113)(H,115,131)(H,110,111,114)/t57-,58-,59-,60+,61+,62+,79+,80+,81+,82-,83-,84-/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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 2182.05 g/mol, XLogP of 2.76, 67 rotatable bonds, 16 hydrogen bond donors, and 43 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]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 169018981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).