4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide

C23H19ClF3N5O5 — CID 25062452

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 25062452) has the molecular formula C23H19ClF3N5O5 and a molecular weight of 537.88 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide
• PubChem CID: 25062452
• Molecular Formula: C23H19ClF3N5O5
• Molecular Weight: 537.88 g/mol
• Exact Mass: 537.10
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)C(=O)NO
• InChI: InChI=1S/C23H19ClF3N5O5/c1-12(20(33)32-36)29-21(34)19-11-16(8-9-28-19)37-15-5-2-13(3-6-15)30-22(35)31-14-4-7-18(24)17(10-14)23(25,26)27/h2-12,36H,1H3,(H,29,34)(H,32,33)(H2,30,31,35)/t12-/m1/s1
• InChIKey: WDJSJPCJRUZHKE-GFCCVEGCSA-N
• XLogP: 4.81
• TPSA: 141.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 25062452) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide is C[C@@H](NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)C(=O)NO.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide?

The InChIKey is WDJSJPCJRUZHKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19ClF3N5O5/c1-12(20(33)32-36)29-21(34)19-11-16(8-9-28-19)37-15-5-2-13(3-6-15)30-22(35)31-14-4-7-18(24)17(10-14)23(25,26)27/h2-12,36H,1H3,(H,29,34)(H,32,33)(H2,30,31,35)/t12-/m1/s1.

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 537.88 g/mol, XLogP of 4.81, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 25062452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).