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

C30H33Cl3N2O4 — CID 6689566

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

2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6689566) has the molecular formula C30H33Cl3N2O4 and a molecular weight of 591.96 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6689566
• Molecular Formula: C30H33Cl3N2O4
• Molecular Weight: 591.96 g/mol
• Exact Mass: 590.15
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O[C@H]1CN(C)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C30H33Cl3N2O4/c1-19-26(17-35(3)20(2)22-8-5-4-6-9-22)38-28(39-27(19)23-14-12-21(18-36)13-15-23)24-10-7-11-25(16-24)34-29(37)30(31,32)33/h4-16,19-20,26-28,36H,17-18H2,1-3H3,(H,34,37)/t19-,20+,26+,27?,28+/m1/s1
• InChIKey: HQHIHSGTJSPREA-JBPPMBEUSA-N
• XLogP: 6.97
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.96
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6689566) is 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O[C@H]1CN(C)[C@@H](C)c1ccccc1.

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

The InChIKey is HQHIHSGTJSPREA-JBPPMBEUSA-N. The full InChI is InChI=1S/C30H33Cl3N2O4/c1-19-26(17-35(3)20(2)22-8-5-4-6-9-22)38-28(39-27(19)23-14-12-21(18-36)13-15-23)24-10-7-11-25(16-24)34-29(37)30(31,32)33/h4-16,19-20,26-28,36H,17-18H2,1-3H3,(H,34,37)/t19-,20+,26+,27?,28+/m1/s1.

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

2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 591.96 g/mol, XLogP of 6.97, 8 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-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6689566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).