4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide

C26H24ClF3N4O4 — CID 146580274

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide (PubChem CID 146580274) has the molecular formula C26H24ClF3N4O4 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
• PubChem CID: 146580274
• Molecular Formula: C26H24ClF3N4O4
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
• SMILES: CC(=O)CCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C26H24ClF3N4O4/c1-16(35)4-2-3-12-32-24(36)23-15-20(11-13-31-23)38-19-8-5-17(6-9-19)33-25(37)34-18-7-10-22(27)21(14-18)26(28,29)30/h5-11,13-15H,2-4,12H2,1H3,(H,32,36)(H2,33,34,37)
• InChIKey: IUSMBMPQCVDALG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide (CID 146580274) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide is CC(=O)CCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide?

The InChIKey is IUSMBMPQCVDALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4/c1-16(35)4-2-3-12-32-24(36)23-15-20(11-13-31-23)38-19-8-5-17(6-9-19)33-25(37)34-18-7-10-22(27)21(14-18)26(28,29)30/h5-11,13-15H,2-4,12H2,1H3,(H,32,36)(H2,33,34,37).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide has a molecular weight of 548.95 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide is sourced from PubChem (CID 146580274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).