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

C41H43N9O4 — CID 121404990

IUPAC4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nc7ccccc7n6)(c6ccc(C#N)cc6C)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C41H43N9O4/c1-4-30(3)50-40(51)48(28-43-50)34-12-10-32(11-13-34)46-19-21-47(22-20-46)33-14-16-35(17-15-33)52-25-36-26-53-41(54-36,37-18-9-31(24-42)23-29(37)2)27-49-44-38-7-5-6-8-39(38)45-49/h5-18,23,28,30,36H,4,19-22,25-27H2,1-3H3/t30?,36-,41-/m1/s1
InChIKeyASSWWKLGXLXMIH-GWUGJGNESA-N
MW725.85 g/mol
LogP5.60
Rot. Bonds11

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

4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile (PubChem CID 121404990) has the molecular formula C41H43N9O4 and a molecular weight of 725.85 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile
PubChem CID121404990
Molecular FormulaC41H43N9O4
Molecular Weight725.85 g/mol
Exact Mass725.34
IUPAC Name4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nc7ccccc7n6)(c6ccc(C#N)cc6C)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C41H43N9O4/c1-4-30(3)50-40(51)48(28-43-50)34-12-10-32(11-13-34)46-19-21-47(22-20-46)33-14-16-35(17-15-33)52-25-36-26-53-41(54-36,37-18-9-31(24-42)23-29(37)2)27-49-44-38-7-5-6-8-39(38)45-49/h5-18,23,28,30,36H,4,19-22,25-27H2,1-3H3/t30?,36-,41-/m1/s1
InChIKeyASSWWKLGXLXMIH-GWUGJGNESA-N
XLogP5.60
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.85
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile (CID 121404990) is 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nc7ccccc7n6)(c6ccc(C#N)cc6C)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile?
The InChIKey is ASSWWKLGXLXMIH-GWUGJGNESA-N. The full InChI is InChI=1S/C41H43N9O4/c1-4-30(3)50-40(51)48(28-43-50)34-12-10-32(11-13-34)46-19-21-47(22-20-46)33-14-16-35(17-15-33)52-25-36-26-53-41(54-36,37-18-9-31(24-42)23-29(37)2)27-49-44-38-7-5-6-8-39(38)45-49/h5-18,23,28,30,36H,4,19-22,25-27H2,1-3H3/t30?,36-,41-/m1/s1.
What are the key properties of 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile?
4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile has a molecular weight of 725.85 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-(benzotriazol-2-ylmethyl)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-1,3-dioxolan-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 121404990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).