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

C24H18ClF4N5O5 — CID 91534840

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

carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate (PubChem CID 91534840) has the molecular formula C24H18ClF4N5O5 and a molecular weight of 567.88 g/mol. Its IUPAC name is carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-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-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate
• PubChem CID: 91534840
• Molecular Formula: C24H18ClF4N5O5
• Molecular Weight: 567.88 g/mol
• Exact Mass: 567.09
• IUPAC Name: carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate
• SMILES: CN1CN(c2ccc(Cl)c(C(F)(F)F)c2)C(=O)N(c2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2F)C1
• InChI: InChI=1S/C24H18ClF4N5O5/c1-32-11-33(13-2-4-17(25)16(8-13)24(27,28)29)23(37)34(12-32)20-5-3-14(9-18(20)26)38-15-6-7-31-19(10-15)21(35)39-22(30)36/h2-10H,11-12H2,1H3,(H2,30,36)
• InChIKey: SQJXQPRTIAMKLG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 118.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.88
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-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-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate (CID 91534840) is carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-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-methyl-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-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate is CN1CN(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-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The InChIKey is SQJXQPRTIAMKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N5O5/c1-32-11-33(13-2-4-17(25)16(8-13)24(27,28)29)23(37)34(12-32)20-5-3-14(9-18(20)26)38-15-6-7-31-19(10-15)21(35)39-22(30)36/h2-10H,11-12H2,1H3,(H2,30,36).

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

carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate has a molecular weight of 567.88 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 91534840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).