carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

C24H18F3N5O7 — CID 91085989

About carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 91085989) has the molecular formula C24H18F3N5O7 and a molecular weight of 545.43 g/mol. Its IUPAC name is carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
• PubChem CID: 91085989
• Molecular Formula: C24H18F3N5O7
• Molecular Weight: 545.43 g/mol
• Exact Mass: 545.12
• IUPAC Name: carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
• SMILES: NC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N4CCOC4=O)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C24H18F3N5O7/c25-24(26,27)17-11-14(3-6-19(17)32-9-10-37-23(32)36)31-22(35)30-13-1-4-15(5-2-13)38-16-7-8-29-18(12-16)20(33)39-21(28)34/h1-8,11-12H,9-10H2,(H2,28,34)(H2,30,31,35)
• InChIKey: PUZJTXDXRRVSNJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 162.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The IUPAC name of carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 91085989) is carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The canonical SMILES for carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is NC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N4CCOC4=O)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The InChIKey is PUZJTXDXRRVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O7/c25-24(26,27)17-11-14(3-6-19(17)32-9-10-37-23(32)36)31-22(35)30-13-1-4-15(5-2-13)38-16-7-8-29-18(12-16)20(33)39-21(28)34/h1-8,11-12H,9-10H2,(H2,28,34)(H2,30,31,35).

What are the key properties of carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 545.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 91085989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).