ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate

C30H32FN5O3 — CID 71172774

IUPACethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCOC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-n3cnn(C(C)c4ccc(F)cc4)c3=O)cc2)CC1
InChIInChI=1S/C30H32FN5O3/c1-3-39-29(37)28(24-7-5-4-6-8-24)34-19-17-33(18-20-34)26-13-15-27(16-14-26)35-21-32-36(30(35)38)22(2)23-9-11-25(31)12-10-23/h4-16,21-22,28H,3,17-20H2,1-2H3/t22?,28-/m0/s1
InChIKeyNGULFCFQDDVFPQ-WNWQKLGWSA-N
MW529.62 g/mol
LogP4.21
Rot. Bonds8

About ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate

ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 71172774) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID71172774
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Nameethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCOC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-n3cnn(C(C)c4ccc(F)cc4)c3=O)cc2)CC1
InChIInChI=1S/C30H32FN5O3/c1-3-39-29(37)28(24-7-5-4-6-8-24)34-19-17-33(18-20-34)26-13-15-27(16-14-26)35-21-32-36(30(35)38)22(2)23-9-11-25(31)12-10-23/h4-16,21-22,28H,3,17-20H2,1-2H3/t22?,28-/m0/s1
InChIKeyNGULFCFQDDVFPQ-WNWQKLGWSA-N
XLogP4.21
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate (CID 71172774) is ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate is CCOC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-n3cnn(C(C)c4ccc(F)cc4)c3=O)cc2)CC1.
What is the InChIKey of ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is NGULFCFQDDVFPQ-WNWQKLGWSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-3-39-29(37)28(24-7-5-4-6-8-24)34-19-17-33(18-20-34)26-13-15-27(16-14-26)35-21-32-36(30(35)38)22(2)23-9-11-25(31)12-10-23/h4-16,21-22,28H,3,17-20H2,1-2H3/t22?,28-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate?
ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 529.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 71172774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).