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

C35H36Cl3N3O4 — CID 3376969

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

2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 3376969) has the molecular formula C35H36Cl3N3O4 and a molecular weight of 669.05 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 3376969
• Molecular Formula: C35H36Cl3N3O4
• Molecular Weight: 669.05 g/mol
• Exact Mass: 667.18
• IUPAC Name: 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C35H36Cl3N3O4/c1-41(19-17-29-7-4-5-18-39-29)22-30-20-32(26-11-9-24(23-42)10-12-26)45-33(44-30)27-15-13-25(14-16-27)31-8-3-2-6-28(31)21-40-34(43)35(36,37)38/h2-16,18,30,32-33,42H,17,19-23H2,1H3,(H,40,43)
• InChIKey: RFSYGJWWNHTELI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.05
LogP ≤ 5	6.95
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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 3376969) is 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)O1.

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

The InChIKey is RFSYGJWWNHTELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4/c1-41(19-17-29-7-4-5-18-39-29)22-30-20-32(26-11-9-24(23-42)10-12-26)45-33(44-30)27-15-13-25(14-16-27)31-8-3-2-6-28(31)21-40-34(43)35(36,37)38/h2-16,18,30,32-33,42H,17,19-23H2,1H3,(H,40,43).

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

2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 669.05 g/mol, XLogP of 6.95, 11 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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 3376969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).