ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

C21H18FN5O5 — CID 18592554

IUPACethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1
InChIInChI=1S/C21H18FN5O5/c1-2-32-21(31)12-3-7-14(8-4-12)23-16(28)11-26-18-17(24-25-26)19(29)27(20(18)30)15-9-5-13(22)6-10-15/h3-10,17-18H,2,11H2,1H3,(H,23,28)
InChIKeyVTCXGOMCZWQORZ-UHFFFAOYSA-N
MW439.40 g/mol
LogP1.93
Rot. Bonds6

About ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 18592554) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
PubChem CID18592554
Molecular FormulaC21H18FN5O5
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Nameethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1
InChIInChI=1S/C21H18FN5O5/c1-2-32-21(31)12-3-7-14(8-4-12)23-16(28)11-26-18-17(24-25-26)19(29)27(20(18)30)15-9-5-13(22)6-10-15/h3-10,17-18H,2,11H2,1H3,(H,23,28)
InChIKeyVTCXGOMCZWQORZ-UHFFFAOYSA-N
XLogP1.93
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Butyl 4-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 1915327
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765
Methyl 4-{[3-(4-benzyl-1-piperazinyl)propanoyl]amino}benzoate
CID 564104
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
Benzoic acid, 4-[[1-oxo-3-(4-phenyl-1-piperazinyl)propyl]amino]-, methyl ester
CID 632654
Ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
Ethyl 4-{3-[4-(ethoxycarbonyl)piperidyl]-2,5-dioxoazolidinyl}benzoate
CID 2877574
Ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877634
4-[2-(3-Oxo-piperazin-2-yl)-acetylamino]-benzoic acid ethyl ester
CID 2956537
Ethyl 4-(3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(4-fluorophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-YL)benzoate
CID 4027768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (CID 18592554) is ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1.
What is the InChIKey of ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The InChIKey is VTCXGOMCZWQORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-2-32-21(31)12-3-7-14(8-4-12)23-16(28)11-26-18-17(24-25-26)19(29)27(20(18)30)15-9-5-13(22)6-10-15/h3-10,17-18H,2,11H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 439.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18592554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).