2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C30H37Cl3N2O4 — CID 6706732

About 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6706732) has the molecular formula C30H37Cl3N2O4 and a molecular weight of 596.00 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6706732
• Molecular Formula: C30H37Cl3N2O4
• Molecular Weight: 596.00 g/mol
• Exact Mass: 594.18
• IUPAC Name: 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3)O2)C1
• InChI: InChI=1S/C30H37Cl3N2O4/c1-28(2)13-23-14-29(3,17-28)18-35(23)15-24-12-25(20-6-4-19(16-36)5-7-20)39-26(38-24)21-8-10-22(11-9-21)34-27(37)30(31,32)33/h4-11,23-26,36H,12-18H2,1-3H3,(H,34,37)/t23?,24-,25+,26+,29?/m0/s1
• InChIKey: LLYQUVSSXFTFQO-NERBRTLBSA-N
• XLogP: 6.93
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.00
LogP ≤ 5	6.93
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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6706732) is 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3)O2)C1.

What is the InChIKey of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is LLYQUVSSXFTFQO-NERBRTLBSA-N. The full InChI is InChI=1S/C30H37Cl3N2O4/c1-28(2)13-23-14-29(3,17-28)18-35(23)15-24-12-25(20-6-4-19(16-36)5-7-20)39-26(38-24)21-8-10-22(11-9-21)34-27(37)30(31,32)33/h4-11,23-26,36H,12-18H2,1-3H3,(H,34,37)/t23?,24-,25+,26+,29?/m0/s1.

What are the key properties of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 596.00 g/mol, XLogP of 6.93, 6 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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6706732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).