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

C27H33Cl3N2O4 — CID 6687521

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

2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6687521) has the molecular formula C27H33Cl3N2O4 and a molecular weight of 555.93 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 6687521
• Molecular Formula: C27H33Cl3N2O4
• Molecular Weight: 555.93 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CN1CCCCC1
• InChI: InChI=1S/C27H33Cl3N2O4/c1-18-23(16-32-13-3-2-4-14-32)35-25(36-24(18)21-9-7-20(17-33)8-10-21)22-11-5-19(6-12-22)15-31-26(34)27(28,29)30/h5-12,18,23-25,33H,2-4,13-17H2,1H3,(H,31,34)/t18-,23+,24?,25+/m1/s1
• InChIKey: DOGXYLWPGRSSNO-IONKVMBWSA-N
• XLogP: 5.44
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.93
LogP ≤ 5	5.44
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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6687521) is 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CN1CCCCC1.

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

The InChIKey is DOGXYLWPGRSSNO-IONKVMBWSA-N. The full InChI is InChI=1S/C27H33Cl3N2O4/c1-18-23(16-32-13-3-2-4-14-32)35-25(36-24(18)21-9-7-20(17-33)8-10-21)22-11-5-19(6-12-22)15-31-26(34)27(28,29)30/h5-12,18,23-25,33H,2-4,13-17H2,1H3,(H,31,34)/t18-,23+,24?,25+/m1/s1.

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

2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 555.93 g/mol, XLogP of 5.44, 7 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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6687521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).