carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate

C26H22ClF4N5O6 — CID 91263736

About carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate (PubChem CID 91263736) has the molecular formula C26H22ClF4N5O6 and a molecular weight of 611.94 g/mol. Its IUPAC name is carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate
• PubChem CID: 91263736
• Molecular Formula: C26H22ClF4N5O6
• Molecular Weight: 611.94 g/mol
• Exact Mass: 611.12
• IUPAC Name: carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate
• SMILES: COCCN1CN(c2ccc(Cl)c(C(F)(F)F)c2)C(=O)N(c2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2F)C1
• InChI: InChI=1S/C26H22ClF4N5O6/c1-40-9-8-34-13-35(15-2-4-19(27)18(10-15)26(29,30)31)25(39)36(14-34)22-5-3-16(11-20(22)28)41-17-6-7-33-21(12-17)23(37)42-24(32)38/h2-7,10-12H,8-9,13-14H2,1H3,(H2,32,38)
• InChIKey: CUEXANDSTKFEGU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 127.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The IUPAC name of carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate (CID 91263736) is carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The canonical SMILES for carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate is COCCN1CN(c2ccc(Cl)c(C(F)(F)F)c2)C(=O)N(c2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2F)C1.

What is the InChIKey of carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The InChIKey is CUEXANDSTKFEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O6/c1-40-9-8-34-13-35(15-2-4-19(27)18(10-15)26(29,30)31)25(39)36(14-34)22-5-3-16(11-20(22)28)41-17-6-7-33-21(12-17)23(37)42-24(32)38/h2-7,10-12H,8-9,13-14H2,1H3,(H2,32,38).

What are the key properties of carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate has a molecular weight of 611.94 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 91263736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).