3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile

C37H40N8O4 — CID 121404958

IUPAC3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C#N)c6)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H40N8O4/c1-3-28(2)45-36(46)44(27-40-45)33-10-8-31(9-11-33)41-18-20-42(21-19-41)32-12-14-34(15-13-32)47-24-35-25-48-37(49-35,26-43-17-5-16-39-43)30-7-4-6-29(22-30)23-38/h4-17,22,27-28,35H,3,18-21,24-26H2,1-2H3/t28?,35-,37-/m1/s1
InChIKeyVKGDCIZLYDNTLU-BFJCWTRPSA-N
MW660.78 g/mol
LogP4.75
Rot. Bonds11

About 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile

3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile (PubChem CID 121404958) has the molecular formula C37H40N8O4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile
PubChem CID121404958
Molecular FormulaC37H40N8O4
Molecular Weight660.78 g/mol
Exact Mass660.32
IUPAC Name3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C#N)c6)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H40N8O4/c1-3-28(2)45-36(46)44(27-40-45)33-10-8-31(9-11-33)41-18-20-42(21-19-41)32-12-14-34(15-13-32)47-24-35-25-48-37(49-35,26-43-17-5-16-39-43)30-7-4-6-29(22-30)23-38/h4-17,22,27-28,35H,3,18-21,24-26H2,1-2H3/t28?,35-,37-/m1/s1
InChIKeyVKGDCIZLYDNTLU-BFJCWTRPSA-N
XLogP4.75
TPSA115.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile (CID 121404958) is 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C#N)c6)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile?
The InChIKey is VKGDCIZLYDNTLU-BFJCWTRPSA-N. The full InChI is InChI=1S/C37H40N8O4/c1-3-28(2)45-36(46)44(27-40-45)33-10-8-31(9-11-33)41-18-20-42(21-19-41)32-12-14-34(15-13-32)47-24-35-25-48-37(49-35,26-43-17-5-16-39-43)30-7-4-6-29(22-30)23-38/h4-17,22,27-28,35H,3,18-21,24-26H2,1-2H3/t28?,35-,37-/m1/s1.
What are the key properties of 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile?
3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile has a molecular weight of 660.78 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile is sourced from PubChem (CID 121404958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).