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

C37H41Cl2N7O4 — CID 137462351

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(4-methylimidazol-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@@](Cn6cnc(C)c6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H41Cl2N7O4/c1-4-27(3)46-36(47)45(25-41-46)31-8-6-29(7-9-31)43-15-17-44(18-16-43)30-10-12-32(13-11-30)48-21-33-22-49-37(50-33,23-42-20-26(2)40-24-42)34-14-5-28(38)19-35(34)39/h5-14,19-20,24-25,27,33H,4,15-18,21-23H2,1-3H3/t27?,33-,37-/m1/s1
InChIKeyIHJGFDOENILBIK-SSSJYEIPSA-N
MW718.69 g/mol
LogP6.49
Rot. Bonds11

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(4-methylimidazol-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-[(4-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 137462351) has the molecular formula C37H41Cl2N7O4 and a molecular weight of 718.69 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(4-methylimidazol-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-[(4-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID137462351
Molecular FormulaC37H41Cl2N7O4
Molecular Weight718.69 g/mol
Exact Mass717.26
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(4-methylimidazol-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@@](Cn6cnc(C)c6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H41Cl2N7O4/c1-4-27(3)46-36(47)45(25-41-46)31-8-6-29(7-9-31)43-15-17-44(18-16-43)30-10-12-32(13-11-30)48-21-33-22-49-37(50-33,23-42-20-26(2)40-24-42)34-14-5-28(38)19-35(34)39/h5-14,19-20,24-25,27,33H,4,15-18,21-23H2,1-3H3/t27?,33-,37-/m1/s1
InChIKeyIHJGFDOENILBIK-SSSJYEIPSA-N
XLogP6.49
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 56.49
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-[(4-methylimidazol-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-[(4-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 137462351) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(4-methylimidazol-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-[(4-methylimidazol-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-[(4-methylimidazol-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@@](Cn6cnc(C)c6)(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-[(4-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is IHJGFDOENILBIK-SSSJYEIPSA-N. The full InChI is InChI=1S/C37H41Cl2N7O4/c1-4-27(3)46-36(47)45(25-41-46)31-8-6-29(7-9-31)43-15-17-44(18-16-43)30-10-12-32(13-11-30)48-21-33-22-49-37(50-33,23-42-20-26(2)40-24-42)34-14-5-28(38)19-35(34)39/h5-14,19-20,24-25,27,33H,4,15-18,21-23H2,1-3H3/t27?,33-,37-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(4-methylimidazol-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-[(4-methylimidazol-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 718.69 g/mol, XLogP of 6.49, 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-[(4-methylimidazol-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 137462351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).