2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide

C21H18Cl3F2IN4O4 — CID 59536775

About 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide

2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide (PubChem CID 59536775) has the molecular formula C21H18Cl3F2IN4O4 and a molecular weight of 661.66 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 59536775
• Molecular Formula: C21H18Cl3F2IN4O4
• Molecular Weight: 661.66 g/mol
• Exact Mass: 659.94
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)I)c1=O)NC(CO)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C21H18Cl3F2IN4O4/c22-12-6-4-11(5-7-12)19-29-31(20(35)30(19)8-16(33)21(25,26)27)9-17(34)28-15(10-32)13-2-1-3-14(23)18(13)24/h1-7,15-16,32-33H,8-10H2,(H,28,34)/t15?,16-/m0/s1
• InChIKey: WUNFZNCLSISVCD-LYKKTTPLSA-N
• XLogP: 3.91
• TPSA: 109.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide (CID 59536775) is 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)I)c1=O)NC(CO)c1cccc(Cl)c1Cl.

What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide?

The InChIKey is WUNFZNCLSISVCD-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H18Cl3F2IN4O4/c22-12-6-4-11(5-7-12)19-29-31(20(35)30(19)8-16(33)21(25,26)27)9-17(34)28-15(10-32)13-2-1-3-14(23)18(13)24/h1-7,15-16,32-33H,8-10H2,(H,28,34)/t15?,16-/m0/s1.

What are the key properties of 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide?

2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide has a molecular weight of 661.66 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 59536775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).