4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C71H77F3N16O8 — CID 146478051

IUPAC4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ncc(CCC(C)n7cnn(-c8ccc(N9CCN(c%10ccc(OCC%11COC(Cn%12ccnn%12)(c%12ccc(F)cc%12F)O%11)cc%10)CC9)cc8)c7=O)n6)(c6ccc(C)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C71H77F3N16O8/c1-5-50(3)86-47-77-89(68(86)91)58-14-10-54(11-15-58)81-30-34-84(35-31-81)57-20-24-61(25-21-57)94-42-63-44-96-71(98-63,64-26-6-49(2)38-66(64)73)46-88-76-40-53(79-88)9-7-51(4)87-48-78-90(69(87)92)59-16-12-55(13-17-59)82-32-36-83(37-33-82)56-18-22-60(23-19-56)93-41-62-43-95-70(97-62,45-85-29-28-75-80-85)65-27-8-52(72)39-67(65)74/h6,8,10-29,38-40,47-48,50-51,62-63H,5,7,9,30-37,41-46H2,1-4H3
InChIKeyGZPDOHQMFHFIPI-UHFFFAOYSA-N
MW1339.49 g/mol
LogP8.80
Rot. Bonds24

About 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 146478051) has the molecular formula C71H77F3N16O8 and a molecular weight of 1339.49 g/mol. Its IUPAC name is 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID146478051
Molecular FormulaC71H77F3N16O8
Molecular Weight1339.49 g/mol
Exact Mass1338.61
IUPAC Name4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ncc(CCC(C)n7cnn(-c8ccc(N9CCN(c%10ccc(OCC%11COC(Cn%12ccnn%12)(c%12ccc(F)cc%12F)O%11)cc%10)CC9)cc8)c7=O)n6)(c6ccc(C)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C71H77F3N16O8/c1-5-50(3)86-47-77-89(68(86)91)58-14-10-54(11-15-58)81-30-34-84(35-31-81)57-20-24-61(25-21-57)94-42-63-44-96-71(98-63,64-26-6-49(2)38-66(64)73)46-88-76-40-53(79-88)9-7-51(4)87-48-78-90(69(87)92)59-16-12-55(13-17-59)82-32-36-83(37-33-82)56-18-22-60(23-19-56)93-41-62-43-95-70(97-62,45-85-29-28-75-80-85)65-27-8-52(72)39-67(65)74/h6,8,10-29,38-40,47-48,50-51,62-63H,5,7,9,30-37,41-46H2,1-4H3
InChIKeyGZPDOHQMFHFIPI-UHFFFAOYSA-N
XLogP8.80
TPSA209.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.49
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 146478051) is 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ncc(CCC(C)n7cnn(-c8ccc(N9CCN(c%10ccc(OCC%11COC(Cn%12ccnn%12)(c%12ccc(F)cc%12F)O%11)cc%10)CC9)cc8)c7=O)n6)(c6ccc(C)cc6F)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is GZPDOHQMFHFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H77F3N16O8/c1-5-50(3)86-47-77-89(68(86)91)58-14-10-54(11-15-58)81-30-34-84(35-31-81)57-20-24-61(25-21-57)94-42-63-44-96-71(98-63,64-26-6-49(2)38-66(64)73)46-88-76-40-53(79-88)9-7-51(4)87-48-78-90(69(87)92)59-16-12-55(13-17-59)82-32-36-83(37-33-82)56-18-22-60(23-19-56)93-41-62-43-95-70(97-62,45-85-29-28-75-80-85)65-27-8-52(72)39-67(65)74/h6,8,10-29,38-40,47-48,50-51,62-63H,5,7,9,30-37,41-46H2,1-4H3.
What are the key properties of 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 1339.49 g/mol, XLogP of 8.80, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[4-[4-[4-[[2-[[4-[3-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]butyl]triazol-2-yl]methyl]-2-(2-fluoro-4-methylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146478051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).