2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C28H30Cl3N3O4 — CID 4117677

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

2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 4117677) has the molecular formula C28H30Cl3N3O4 and a molecular weight of 578.92 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 4117677
• Molecular Formula: C28H30Cl3N3O4
• Molecular Weight: 578.92 g/mol
• Exact Mass: 577.13
• IUPAC Name: 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C28H30Cl3N3O4/c1-34(15-13-22-4-2-3-14-32-22)17-24-16-25(20-7-5-19(18-35)6-8-20)38-26(37-24)21-9-11-23(12-10-21)33-27(36)28(29,30)31/h2-12,14,24-26,35H,13,15-18H2,1H3,(H,33,36)
• InChIKey: ODQNEKFHMFICCV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.92
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 4117677) is 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CN(CCc1ccccn1)CC1CC(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-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is ODQNEKFHMFICCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4/c1-34(15-13-22-4-2-3-14-32-22)17-24-16-25(20-7-5-19(18-35)6-8-20)38-26(37-24)21-9-11-23(12-10-21)33-27(36)28(29,30)31/h2-12,14,24-26,35H,13,15-18H2,1H3,(H,33,36).

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

2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 578.92 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 4117677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).