2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C38H43Cl2N7O4 — CID 137462361

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c(C)cnc6C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C38H43Cl2N7O4/c1-5-26(2)47-37(48)46(25-42-47)32-9-7-30(8-10-32)43-16-18-44(19-17-43)31-11-13-33(14-12-31)49-22-34-23-50-38(51-34,24-45-27(3)21-41-28(45)4)35-15-6-29(39)20-36(35)40/h6-15,20-21,25-26,34H,5,16-19,22-24H2,1-4H3/t26?,34-,38-/m1/s1
InChIKeyRWICBBJFVANCDZ-CTSCUDNUSA-N
MW732.71 g/mol
LogP6.80
Rot. Bonds11

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 137462361) has the molecular formula C38H43Cl2N7O4 and a molecular weight of 732.71 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID137462361
Molecular FormulaC38H43Cl2N7O4
Molecular Weight732.71 g/mol
Exact Mass731.28
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c(C)cnc6C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C38H43Cl2N7O4/c1-5-26(2)47-37(48)46(25-42-47)32-9-7-30(8-10-32)43-16-18-44(19-17-43)31-11-13-33(14-12-31)49-22-34-23-50-38(51-34,24-45-27(3)21-41-28(45)4)35-15-6-29(39)20-36(35)40/h6-15,20-21,25-26,34H,5,16-19,22-24H2,1-4H3/t26?,34-,38-/m1/s1
InChIKeyRWICBBJFVANCDZ-CTSCUDNUSA-N
XLogP6.80
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.71
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 137462361) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-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 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c(C)cnc6C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is RWICBBJFVANCDZ-CTSCUDNUSA-N. The full InChI is InChI=1S/C38H43Cl2N7O4/c1-5-26(2)47-37(48)46(25-42-47)32-9-7-30(8-10-32)43-16-18-44(19-17-43)31-11-13-33(14-12-31)49-22-34-23-50-38(51-34,24-45-27(3)21-41-28(45)4)35-15-6-29(39)20-36(35)40/h6-15,20-21,25-26,34H,5,16-19,22-24H2,1-4H3/t26?,34-,38-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-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 732.71 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2,5-dimethylimidazol-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 137462361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).