N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

C22H21Cl2F3N4O4 — CID 59536759

About N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 59536759) has the molecular formula C22H21Cl2F3N4O4 and a molecular weight of 533.33 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 59536759
• Molecular Formula: C22H21Cl2F3N4O4
• Molecular Weight: 533.33 g/mol
• Exact Mass: 532.09
• IUPAC Name: N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(CCO)c1ccccc1Cl
• InChI: InChI=1S/C22H21Cl2F3N4O4/c23-14-7-5-13(6-8-14)20-29-31(21(35)30(20)11-18(33)22(25,26)27)12-19(34)28-17(9-10-32)15-3-1-2-4-16(15)24/h1-8,17-18,32-33H,9-12H2,(H,28,34)/t17?,18-/m0/s1
• InChIKey: PMEQHXVZYFMQAF-ZVAWYAOSSA-N
• XLogP: 3.18
• 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	533.33
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (CID 59536759) is N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(CCO)c1ccccc1Cl.

What is the InChIKey of N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The InChIKey is PMEQHXVZYFMQAF-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O4/c23-14-7-5-13(6-8-14)20-29-31(21(35)30(20)11-18(33)22(25,26)27)12-19(34)28-17(9-10-32)15-3-1-2-4-16(15)24/h1-8,17-18,32-33H,9-12H2,(H,28,34)/t17?,18-/m0/s1.

What are the key properties of N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 533.33 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 59536759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).