2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

C28H33Cl3N2O6 — CID 6705635

About 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6705635) has the molecular formula C28H33Cl3N2O6 and a molecular weight of 599.94 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6705635
• Molecular Formula: C28H33Cl3N2O6
• Molecular Weight: 599.94 g/mol
• Exact Mass: 598.14
• IUPAC Name: 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C[C@@H]1[C@H](CN2CCC3(CC2)OCCO3)O[C@H](c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C28H33Cl3N2O6/c1-18-23(16-33-12-10-27(11-13-33)36-14-15-37-27)38-25(39-24(18)20-4-2-19(17-34)3-5-20)21-6-8-22(9-7-21)32-26(35)28(29,30)31/h2-9,18,23-25,34H,10-17H2,1H3,(H,32,35)/t18-,23+,24+,25+/m1/s1
• InChIKey: XTVJDXCCOQUGED-DNQHQPOYSA-N
• XLogP: 5.12
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.94
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6705635) is 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is C[C@@H]1[C@H](CN2CCC3(CC2)OCCO3)O[C@H](c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is XTVJDXCCOQUGED-DNQHQPOYSA-N. The full InChI is InChI=1S/C28H33Cl3N2O6/c1-18-23(16-33-12-10-27(11-13-33)36-14-15-37-27)38-25(39-24(18)20-4-2-19(17-34)3-5-20)21-6-8-22(9-7-21)32-26(35)28(29,30)31/h2-9,18,23-25,34H,10-17H2,1H3,(H,32,35)/t18-,23+,24+,25+/m1/s1.

What are the key properties of 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 599.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6705635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).