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

C72H77F4N15O8 — CID 146478032

IUPAC4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ccc(CCCC(C)n7cnn(-c8ccc(N9CCN(c%10ccc(OCC%11COC(Cn%12nccn%12)(c%12ccc(F)cc%12F)O%11)cc%10)CC9)cc8)c7=O)n6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C72H77F4N15O8/c1-4-50(2)87-48-79-90(69(87)92)59-14-10-55(11-15-59)82-32-36-84(37-33-82)57-18-22-61(23-19-57)94-42-63-44-96-71(98-63,65-26-8-52(73)40-67(65)75)46-86-31-28-54(81-86)7-5-6-51(3)88-49-80-91(70(88)93)60-16-12-56(13-17-60)83-34-38-85(39-35-83)58-20-24-62(25-21-58)95-43-64-45-97-72(99-64,47-89-77-29-30-78-89)66-27-9-53(74)41-68(66)76/h8-31,40-41,48-51,63-64H,4-7,32-39,42-47H2,1-3H3
InChIKeySDCZBXUQHYTEIH-UHFFFAOYSA-N
MW1356.50 g/mol
LogP9.63
Rot. Bonds25

About 4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 146478032) has the molecular formula C72H77F4N15O8 and a molecular weight of 1356.50 g/mol. Its IUPAC name is 4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID146478032
Molecular FormulaC72H77F4N15O8
Molecular Weight1356.50 g/mol
Exact Mass1355.60
IUPAC Name4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ccc(CCCC(C)n7cnn(-c8ccc(N9CCN(c%10ccc(OCC%11COC(Cn%12nccn%12)(c%12ccc(F)cc%12F)O%11)cc%10)CC9)cc8)c7=O)n6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C72H77F4N15O8/c1-4-50(2)87-48-79-90(69(87)92)59-14-10-55(11-15-59)82-32-36-84(37-33-82)57-18-22-61(23-19-57)94-42-63-44-96-71(98-63,65-26-8-52(73)40-67(65)75)46-86-31-28-54(81-86)7-5-6-51(3)88-49-80-91(70(88)93)60-16-12-56(13-17-60)83-34-38-85(39-35-83)58-20-24-62(25-21-58)95-43-64-45-97-72(99-64,47-89-77-29-30-78-89)66-27-9-53(74)41-68(66)76/h8-31,40-41,48-51,63-64H,4-7,32-39,42-47H2,1-3H3
InChIKeySDCZBXUQHYTEIH-UHFFFAOYSA-N
XLogP9.63
TPSA196.51 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.50
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 146478032) is 4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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(Cn6ccc(CCCC(C)n7cnn(-c8ccc(N9CCN(c%10ccc(OCC%11COC(Cn%12nccn%12)(c%12ccc(F)cc%12F)O%11)cc%10)CC9)cc8)c7=O)n6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is SDCZBXUQHYTEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H77F4N15O8/c1-4-50(2)87-48-79-90(69(87)92)59-14-10-55(11-15-59)82-32-36-84(37-33-82)57-18-22-61(23-19-57)94-42-63-44-96-71(98-63,65-26-8-52(73)40-67(65)75)46-86-31-28-54(81-86)7-5-6-51(3)88-49-80-91(70(88)93)60-16-12-56(13-17-60)83-34-38-85(39-35-83)58-20-24-62(25-21-58)95-43-64-45-97-72(99-64,47-89-77-29-30-78-89)66-27-9-53(74)41-68(66)76/h8-31,40-41,48-51,63-64H,4-7,32-39,42-47H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-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-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 1356.50 g/mol, XLogP of 9.63, 25 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[[3-[4-[1-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-4-yl]pentyl]pyrazol-1-yl]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146478032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).