2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one

C71H78F6N14O8 — CID 162575841

About 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one (PubChem CID 162575841) has the molecular formula C71H78F6N14O8 and a molecular weight of 1369.48 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 162575841
• Molecular Formula: C71H78F6N14O8
• Molecular Weight: 1369.48 g/mol
• Exact Mass: 1368.60
• IUPAC Name: 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cc(CCC(C)N6C(=O)N(c7ccc(NCCNc8ccc(OC[C@@H]9CO[C@@](Cn%10cccn%10)(c%10cccc(C(F)(F)F)c%10)O9)cc8)cc7)CN6C)cn5)(c5ccc(C(F)(F)F)cc5)O4)cc3)cc2)c1=O
• InChI: InChI=1S/C71H78F6N14O8/c1-5-49(2)90-66(92)88(47-84-90)60-24-16-56(17-25-60)78-33-35-80-58-20-28-62(29-21-58)94-41-64-43-96-68(98-64,52-12-14-53(15-13-52)70(72,73)74)46-87-40-51(39-83-87)11-10-50(3)91-67(93)89(48-85(91)4)61-26-18-57(19-27-61)79-34-36-81-59-22-30-63(31-23-59)95-42-65-44-97-69(99-65,45-86-37-7-32-82-86)54-8-6-9-55(38-54)71(75,76)77/h6-9,12-32,37-40,47,49-50,64-65,78-81H,5,10-11,33-36,41-46,48H2,1-4H3/t49?,50?,64-,65-,68-,69-/m1/s1
• InChIKey: DDFXBSAWIPMSON-BVDYDROESA-N
• XLogP: 12.25
• TPSA: 205.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.48
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one (CID 162575841) is 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cc(CCC(C)N6C(=O)N(c7ccc(NCCNc8ccc(OC[C@@H]9CO[C@@](Cn%10cccn%10)(c%10cccc(C(F)(F)F)c%10)O9)cc8)cc7)CN6C)cn5)(c5ccc(C(F)(F)F)cc5)O4)cc3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

The InChIKey is DDFXBSAWIPMSON-BVDYDROESA-N. The full InChI is InChI=1S/C71H78F6N14O8/c1-5-49(2)90-66(92)88(47-84-90)60-24-16-56(17-25-60)78-33-35-80-58-20-28-62(29-21-58)94-41-64-43-96-68(98-64,52-12-14-53(15-13-52)70(72,73)74)46-87-40-51(39-83-87)11-10-50(3)91-67(93)89(48-85(91)4)61-26-18-57(19-27-61)79-34-36-81-59-22-30-63(31-23-59)95-42-65-44-97-69(99-65,45-86-37-7-32-82-86)54-8-6-9-55(38-54)71(75,76)77/h6-9,12-32,37-40,47,49-50,64-65,78-81H,5,10-11,33-36,41-46,48H2,1-4H3/t49?,50?,64-,65-,68-,69-/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one has a molecular weight of 1369.48 g/mol, XLogP of 12.25, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-[[4-[3-[2-methyl-5-oxo-4-[4-[2-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazolidin-1-yl]butyl]pyrazol-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 162575841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).