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

C22H17ClF3N5O5 — CID 145477748

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 145477748) has the molecular formula C22H17ClF3N5O5 and a molecular weight of 523.86 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
• PubChem CID: 145477748
• Molecular Formula: C22H17ClF3N5O5
• Molecular Weight: 523.86 g/mol
• Exact Mass: 523.09
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
• SMILES: O=C(CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)NO
• InChI: InChI=1S/C22H17ClF3N5O5/c23-17-6-3-13(9-16(17)22(24,25)26)30-21(34)29-12-1-4-14(5-2-12)36-15-7-8-27-18(10-15)20(33)28-11-19(32)31-35/h1-10,35H,11H2,(H,28,33)(H,31,32)(H2,29,30,34)
• InChIKey: KHWBVMMPYDWZTG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 141.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.86
LogP ≤ 5	4.43
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-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide (CID 145477748) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide.

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

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

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

The InChIKey is KHWBVMMPYDWZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O5/c23-17-6-3-13(9-16(17)22(24,25)26)30-21(34)29-12-1-4-14(5-2-12)36-15-7-8-27-18(10-15)20(33)28-11-19(32)31-35/h1-10,35H,11H2,(H,28,33)(H,31,32)(H2,29,30,34).

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 523.86 g/mol, XLogP of 4.43, 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-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 145477748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).