2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C30H33Cl3N2O5 — CID 6706879

About 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6706879) has the molecular formula C30H33Cl3N2O5 and a molecular weight of 607.96 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6706879
• Molecular Formula: C30H33Cl3N2O5
• Molecular Weight: 607.96 g/mol
• Exact Mass: 606.15
• IUPAC Name: 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C30H33Cl3N2O5/c1-19(27(37)22-6-4-3-5-7-22)35(2)17-25-16-26(21-10-8-20(18-36)9-11-21)40-28(39-25)23-12-14-24(15-13-23)34-29(38)30(31,32)33/h3-15,19,25-28,36-37H,16-18H2,1-2H3,(H,34,38)/t19-,25-,26+,27-,28+/m0/s1
• InChIKey: CHJFCBWXGQIYHA-BWZPRNMBSA-N
• XLogP: 6.09
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.96
LogP ≤ 5	6.09
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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6706879) is 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O1.

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

The InChIKey is CHJFCBWXGQIYHA-BWZPRNMBSA-N. The full InChI is InChI=1S/C30H33Cl3N2O5/c1-19(27(37)22-6-4-3-5-7-22)35(2)17-25-16-26(21-10-8-20(18-36)9-11-21)40-28(39-25)23-12-14-24(15-13-23)34-29(38)30(31,32)33/h3-15,19,25-28,36-37H,16-18H2,1-2H3,(H,34,38)/t19-,25-,26+,27-,28+/m0/s1.

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

2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 607.96 g/mol, XLogP of 6.09, 9 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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6706879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).