carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

C26H24F3N5O6 — CID 90766752

About carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 90766752) has the molecular formula C26H24F3N5O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
• PubChem CID: 90766752
• Molecular Formula: C26H24F3N5O6
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.17
• IUPAC Name: carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
• SMILES: NC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C26H24F3N5O6/c27-26(28,29)20-13-16(3-6-22(20)39-18-7-10-31-11-8-18)34-25(37)33-15-1-4-17(5-2-15)38-19-9-12-32-21(14-19)23(35)40-24(30)36/h1-6,9,12-14,18,31H,7-8,10-11H2,(H2,30,36)(H2,33,34,37)
• InChIKey: PGRHEQQXZYBWNF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 153.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
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-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The IUPAC name of carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 90766752) is carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The canonical SMILES for carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is NC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The InChIKey is PGRHEQQXZYBWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O6/c27-26(28,29)20-13-16(3-6-22(20)39-18-7-10-31-11-8-18)34-25(37)33-15-1-4-17(5-2-15)38-19-9-12-32-21(14-19)23(35)40-24(30)36/h1-6,9,12-14,18,31H,7-8,10-11H2,(H2,30,36)(H2,33,34,37).

What are the key properties of carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 559.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 90766752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).