ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate

C22H18BrClF3N7O4 — CID 155071486

IUPACethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H](O)C(F)(F)F)c2=O)nc1Br
InChIInChI=1S/C22H18BrClF3N7O4/c1-2-38-19(36)17-14(4-3-9-28-17)34-20(23)29-16(30-34)11-33-21(37)32(10-15(35)22(25,26)27)18(31-33)12-5-7-13(24)8-6-12/h3-9,15,35H,2,10-11H2,1H3/t15-/m1/s1
InChIKeyFEIWDJCFLKLGIA-OAHLLOKOSA-N
MW616.78 g/mol
LogP3.25
Rot. Bonds8

About ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate

ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate (PubChem CID 155071486) has the molecular formula C22H18BrClF3N7O4 and a molecular weight of 616.78 g/mol. Its IUPAC name is ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate
PubChem CID155071486
Molecular FormulaC22H18BrClF3N7O4
Molecular Weight616.78 g/mol
Exact Mass615.02
IUPAC Nameethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H](O)C(F)(F)F)c2=O)nc1Br
InChIInChI=1S/C22H18BrClF3N7O4/c1-2-38-19(36)17-14(4-3-9-28-17)34-20(23)29-16(30-34)11-33-21(37)32(10-15(35)22(25,26)27)18(31-33)12-5-7-13(24)8-6-12/h3-9,15,35H,2,10-11H2,1H3/t15-/m1/s1
InChIKeyFEIWDJCFLKLGIA-OAHLLOKOSA-N
XLogP3.25
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate (CID 155071486) is ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate is CCOC(=O)c1ncccc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H](O)C(F)(F)F)c2=O)nc1Br.
What is the InChIKey of ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate?
The InChIKey is FEIWDJCFLKLGIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18BrClF3N7O4/c1-2-38-19(36)17-14(4-3-9-28-17)34-20(23)29-16(30-34)11-33-21(37)32(10-15(35)22(25,26)27)18(31-33)12-5-7-13(24)8-6-12/h3-9,15,35H,2,10-11H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate?
ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate has a molecular weight of 616.78 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 155071486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).