ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C20H20ClF4N3O5 — CID 155065510

About ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 155065510) has the molecular formula C20H20ClF4N3O5 and a molecular weight of 493.84 g/mol. Its IUPAC name is ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
• PubChem CID: 155065510
• Molecular Formula: C20H20ClF4N3O5
• Molecular Weight: 493.84 g/mol
• Exact Mass: 493.10
• IUPAC Name: ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
• SMILES: CCOC(=O)C1(C)CC(c2cc(NC(=O)N(C)/C(=C\C(C)=O)C(F)(F)F)c(F)cc2Cl)=NO1
• InChI: InChI=1S/C20H20ClF4N3O5/c1-5-32-17(30)19(3)9-15(27-33-19)11-7-14(13(22)8-12(11)21)26-18(31)28(4)16(6-10(2)29)20(23,24)25/h6-8H,5,9H2,1-4H3,(H,26,31)/b16-6-
• InChIKey: NTNAAJGAGZFEKQ-SOFYXZRVSA-N
• XLogP: 4.42
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.84
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 155065510) is ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The canonical SMILES for ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(NC(=O)N(C)/C(=C\C(C)=O)C(F)(F)F)c(F)cc2Cl)=NO1.

What is the InChIKey of ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The InChIKey is NTNAAJGAGZFEKQ-SOFYXZRVSA-N. The full InChI is InChI=1S/C20H20ClF4N3O5/c1-5-32-17(30)19(3)9-15(27-33-19)11-7-14(13(22)8-12(11)21)26-18(31)28(4)16(6-10(2)29)20(23,24)25/h6-8H,5,9H2,1-4H3,(H,26,31)/b16-6-.

What are the key properties of ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 493.84 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 155065510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).