N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C21H15BrClF4N3O4 — CID 166632089

About N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 166632089) has the molecular formula C21H15BrClF4N3O4 and a molecular weight of 564.72 g/mol. Its IUPAC name is N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 166632089
• Molecular Formula: C21H15BrClF4N3O4
• Molecular Weight: 564.72 g/mol
• Exact Mass: 562.99
• IUPAC Name: N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(Cl)cccc2Br)cc1F
• InChI: InChI=1S/C21H15BrClF4N3O4/c1-9(31)12(8-28)20(33)29-16-7-17(34-10(2)21(25,26)27)11(6-15(16)24)19(32)30-18-13(22)4-3-5-14(18)23/h3-7,10,31H,1-2H3,(H,29,33)(H,30,32)/b12-9-/t10-/m0/s1
• InChIKey: NLTHKTHENWGQEJ-JMZICWNOSA-N
• XLogP: 6.12
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 166632089) is N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(Cl)cccc2Br)cc1F.

What is the InChIKey of N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is NLTHKTHENWGQEJ-JMZICWNOSA-N. The full InChI is InChI=1S/C21H15BrClF4N3O4/c1-9(31)12(8-28)20(33)29-16-7-17(34-10(2)21(25,26)27)11(6-15(16)24)19(32)30-18-13(22)4-3-5-14(18)23/h3-7,10,31H,1-2H3,(H,29,33)(H,30,32)/b12-9-/t10-/m0/s1.

What are the key properties of N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 564.72 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 166632089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).