2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

C25H29Cl3N2O5 — CID 5079614

About 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 5079614) has the molecular formula C25H29Cl3N2O5 and a molecular weight of 543.88 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 5079614
• Molecular Formula: C25H29Cl3N2O5
• Molecular Weight: 543.88 g/mol
• Exact Mass: 542.11
• IUPAC Name: 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC1C(CN2CCC(O)C2)OC(c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C25H29Cl3N2O5/c1-15-21(13-30-10-9-20(32)12-30)34-23(35-22(15)17-7-5-16(14-31)6-8-17)18-3-2-4-19(11-18)29-24(33)25(26,27)28/h2-8,11,15,20-23,31-32H,9-10,12-14H2,1H3,(H,29,33)
• InChIKey: SITFCVLDGTYJLU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.88
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 5079614) is 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CC1C(CN2CCC(O)C2)OC(c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is SITFCVLDGTYJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N2O5/c1-15-21(13-30-10-9-20(32)12-30)34-23(35-22(15)17-7-5-16(14-31)6-8-17)18-3-2-4-19(11-18)29-24(33)25(26,27)28/h2-8,11,15,20-23,31-32H,9-10,12-14H2,1H3,(H,29,33).

What are the key properties of 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 543.88 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 5079614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).