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

C28H33Cl3N2O4 — CID 4533732

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

2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 4533732) has the molecular formula C28H33Cl3N2O4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 4533732
• Molecular Formula: C28H33Cl3N2O4
• Molecular Weight: 567.94 g/mol
• Exact Mass: 566.15
• IUPAC Name: 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1)C1CCCC1
• InChI: InChI=1S/C28H33Cl3N2O4/c1-2-15-33(23-5-3-4-6-23)17-24-16-25(20-9-7-19(18-34)8-10-20)37-26(36-24)21-11-13-22(14-12-21)32-27(35)28(29,30)31/h2,7-14,23-26,34H,1,3-6,15-18H2,(H,32,35)
• InChIKey: UFNRQZUNVHWPQA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.94
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 4533732) is 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1)C1CCCC1.

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

The InChIKey is UFNRQZUNVHWPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl3N2O4/c1-2-15-33(23-5-3-4-6-23)17-24-16-25(20-9-7-19(18-34)8-10-20)37-26(36-24)21-11-13-22(14-12-21)32-27(35)28(29,30)31/h2,7-14,23-26,34H,1,3-6,15-18H2,(H,32,35).

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

2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 567.94 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 4533732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).