propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate

C22H22F3N5O3 — CID 70076548

IUPACpropan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC(C)C)cc3)c2=O)cc1
InChIInChI=1S/C22H22F3N5O3/c1-13(2)33-18(31)12-5-14-3-8-16(9-4-14)29-20(22(23,24)25)28-30(21(29)32)17-10-6-15(7-11-17)19(26)27/h3-4,6-11,13H,5,12H2,1-2H3,(H3,26,27)
InChIKeyXUMAFOFARLNLRB-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.21
Rot. Bonds7

About propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate

propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate (PubChem CID 70076548) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
PubChem CID70076548
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Namepropan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC(C)C)cc3)c2=O)cc1
InChIInChI=1S/C22H22F3N5O3/c1-13(2)33-18(31)12-5-14-3-8-16(9-4-14)29-20(22(23,24)25)28-30(21(29)32)17-10-6-15(7-11-17)19(26)27/h3-4,6-11,13H,5,12H2,1-2H3,(H3,26,27)
InChIKeyXUMAFOFARLNLRB-UHFFFAOYSA-N
XLogP3.21
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate (CID 70076548) is propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC(C)C)cc3)c2=O)cc1.
What is the InChIKey of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The InChIKey is XUMAFOFARLNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13(2)33-18(31)12-5-14-3-8-16(9-4-14)29-20(22(23,24)25)28-30(21(29)32)17-10-6-15(7-11-17)19(26)27/h3-4,6-11,13H,5,12H2,1-2H3,(H3,26,27).
What are the key properties of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate has a molecular weight of 461.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate is sourced from PubChem (CID 70076548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).