3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate

C44H47F2N9O6 — CID 23557915

IUPAC3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate
SMILESCC(OC(=O)[C@@H](N)Cc1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C44H47F2N9O6/c1-30(31(2)60-42(56)41(47)22-32-6-4-3-5-7-32)55-43(57)54(29-50-55)36-11-9-34(10-12-36)51-18-20-52(21-19-51)35-13-15-37(16-14-35)58-24-38-25-59-44(61-38,26-53-28-48-27-49-53)39-17-8-33(45)23-40(39)46/h3-17,23,27-31,38,41H,18-22,24-26,47H2,1-2H3/t30?,31?,38?,41-,44?/m0/s1
InChIKeyJZCXPFVIMCEEIH-JHWUNXAYSA-N
MW835.91 g/mol
LogP4.64
Rot. Bonds15

About 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate

3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate (PubChem CID 23557915) has the molecular formula C44H47F2N9O6 and a molecular weight of 835.91 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate
PubChem CID23557915
Molecular FormulaC44H47F2N9O6
Molecular Weight835.91 g/mol
Exact Mass835.36
IUPAC Name3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate
SMILESCC(OC(=O)[C@@H](N)Cc1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C44H47F2N9O6/c1-30(31(2)60-42(56)41(47)22-32-6-4-3-5-7-32)55-43(57)54(29-50-55)36-11-9-34(10-12-36)51-18-20-52(21-19-51)35-13-15-37(16-14-35)58-24-38-25-59-44(61-38,26-53-28-48-27-49-53)39-17-8-33(45)23-40(39)46/h3-17,23,27-31,38,41H,18-22,24-26,47H2,1-2H3/t30?,31?,38?,41-,44?/m0/s1
InChIKeyJZCXPFVIMCEEIH-JHWUNXAYSA-N
XLogP4.64
TPSA157.02 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate (CID 23557915) is 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate is CC(OC(=O)[C@@H](N)Cc1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is JZCXPFVIMCEEIH-JHWUNXAYSA-N. The full InChI is InChI=1S/C44H47F2N9O6/c1-30(31(2)60-42(56)41(47)22-32-6-4-3-5-7-32)55-43(57)54(29-50-55)36-11-9-34(10-12-36)51-18-20-52(21-19-51)35-13-15-37(16-14-35)58-24-38-25-59-44(61-38,26-53-28-48-27-49-53)39-17-8-33(45)23-40(39)46/h3-17,23,27-31,38,41H,18-22,24-26,47H2,1-2H3/t30?,31?,38?,41-,44?/m0/s1.
What are the key properties of 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate?
3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 835.91 g/mol, XLogP of 4.64, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 23557915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).