2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

C23H23Cl3N4O4S — CID 4178391

About 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 4178391) has the molecular formula C23H23Cl3N4O4S and a molecular weight of 557.89 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 4178391
• Molecular Formula: C23H23Cl3N4O4S
• Molecular Weight: 557.89 g/mol
• Exact Mass: 556.05
• IUPAC Name: 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C23H23Cl3N4O4S/c1-30-13-27-29-22(30)35-12-18-10-19(15-4-2-14(11-31)3-5-15)34-20(33-18)16-6-8-17(9-7-16)28-21(32)23(24,25)26/h2-9,13,18-20,31H,10-12H2,1H3,(H,28,32)
• InChIKey: YSNPVCNVUVWXQT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 4178391) is 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1.

What is the InChIKey of 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is YSNPVCNVUVWXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N4O4S/c1-30-13-27-29-22(30)35-12-18-10-19(15-4-2-14(11-31)3-5-15)34-20(33-18)16-6-8-17(9-7-16)28-21(32)23(24,25)26/h2-9,13,18-20,31H,10-12H2,1H3,(H,28,32).

What are the key properties of 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 557.89 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 4178391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).