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

C22H18ClF3N8O5 — CID 138558979

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

methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate (PubChem CID 138558979) has the molecular formula C22H18ClF3N8O5 and a molecular weight of 566.88 g/mol. Its IUPAC name is methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
• PubChem CID: 138558979
• Molecular Formula: C22H18ClF3N8O5
• Molecular Weight: 566.88 g/mol
• Exact Mass: 566.10
• IUPAC Name: methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cccnc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nc1C(N)=O
• InChI: InChI=1S/C22H18ClF3N8O5/c1-39-20(37)13-3-2-8-28-18(13)34-19(16(27)36)29-15(30-34)10-33-21(38)32(9-14(35)22(24,25)26)17(31-33)11-4-6-12(23)7-5-11/h2-8,14,35H,9-10H2,1H3,(H2,27,36)
• InChIKey: HETCZPPYNUKQSA-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 173.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.88
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate (CID 138558979) is methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nc1C(N)=O.

What is the InChIKey of methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The InChIKey is HETCZPPYNUKQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8O5/c1-39-20(37)13-3-2-8-28-18(13)34-19(16(27)36)29-15(30-34)10-33-21(38)32(9-14(35)22(24,25)26)17(31-33)11-4-6-12(23)7-5-11/h2-8,14,35H,9-10H2,1H3,(H2,27,36).

What are the key properties of methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate has a molecular weight of 566.88 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 138558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).