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]methyl]acetamide

C24H25Cl3N4O4S — CID 5064781

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]methyl]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]methyl]acetamide (PubChem CID 5064781) has the molecular formula C24H25Cl3N4O4S and a molecular weight of 571.91 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]methyl]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]methyl]acetamide
• PubChem CID: 5064781
• Molecular Formula: C24H25Cl3N4O4S
• Molecular Weight: 571.91 g/mol
• Exact Mass: 570.07
• 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]methyl]acetamide
• SMILES: Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C24H25Cl3N4O4S/c1-31-14-29-30-23(31)36-13-19-10-20(17-6-4-16(12-32)5-7-17)35-21(34-19)18-8-2-15(3-9-18)11-28-22(33)24(25,26)27/h2-9,14,19-21,32H,10-13H2,1H3,(H,28,33)
• InChIKey: NRAJHNZAQIFOBN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.91
LogP ≤ 5	4.63
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]methyl]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]methyl]acetamide (CID 5064781) 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]methyl]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]methyl]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]methyl]acetamide is Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=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]methyl]acetamide?

The InChIKey is NRAJHNZAQIFOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O4S/c1-31-14-29-30-23(31)36-13-19-10-20(17-6-4-16(12-32)5-7-17)35-21(34-19)18-8-2-15(3-9-18)11-28-22(33)24(25,26)27/h2-9,14,19-21,32H,10-13H2,1H3,(H,28,33).

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]methyl]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]methyl]acetamide has a molecular weight of 571.91 g/mol, XLogP of 4.63, 8 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]methyl]acetamide is sourced from PubChem (CID 5064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).