N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide

C23H16Cl2F3N3O5 — CID 162528277

About N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide

N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide (PubChem CID 162528277) has the molecular formula C23H16Cl2F3N3O5 and a molecular weight of 542.30 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide
• PubChem CID: 162528277
• Molecular Formula: C23H16Cl2F3N3O5
• Molecular Weight: 542.30 g/mol
• Exact Mass: 541.04
• IUPAC Name: N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide
• SMILES: CC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccc(=O)oc12)C(N)=O
• InChI: InChI=1S/C23H16Cl2F3N3O5/c1-10(20(29)33)30-21(34)16-3-2-14(15-4-5-18(32)35-19(15)16)17-9-22(36-31-17,23(26,27)28)11-6-12(24)8-13(25)7-11/h2-8,10H,9H2,1H3,(H2,29,33)(H,30,34)
• InChIKey: MUENPOLWMZXICY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.30
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide?

The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide (CID 162528277) is N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide.

What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide?

The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide is CC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccc(=O)oc12)C(N)=O.

What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide?

The InChIKey is MUENPOLWMZXICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O5/c1-10(20(29)33)30-21(34)16-3-2-14(15-4-5-18(32)35-19(15)16)17-9-22(36-31-17,23(26,27)28)11-6-12(24)8-13(25)7-11/h2-8,10H,9H2,1H3,(H2,29,33)(H,30,34).

What are the key properties of N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide?

N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide has a molecular weight of 542.30 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1-oxopropan-2-yl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-oxochromene-8-carboxamide is sourced from PubChem (CID 162528277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).