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

C37H44Cl3N3O4 — CID 6690348

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

2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6690348) has the molecular formula C37H44Cl3N3O4 and a molecular weight of 701.14 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6690348
• Molecular Formula: C37H44Cl3N3O4
• Molecular Weight: 701.14 g/mol
• Exact Mass: 699.24
• IUPAC Name: 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)O[C@H]1CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C37H44Cl3N3O4/c1-25-33(23-43-18-6-11-32(43)22-42-16-2-3-17-42)46-35(47-34(25)28-14-12-26(24-44)13-15-28)31-10-5-9-30(20-31)29-8-4-7-27(19-29)21-41-36(45)37(38,39)40/h4-5,7-10,12-15,19-20,25,32-35,44H,2-3,6,11,16-18,21-24H2,1H3,(H,41,45)/t25-,32+,33+,34?,35+/m1/s1
• InChIKey: JFXAUWVFWOUUDM-YJLOLLIDSA-N
• XLogP: 7.18
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.14
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
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-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6690348) is 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)O[C@H]1CN1CCC[C@H]1CN1CCCC1.

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

The InChIKey is JFXAUWVFWOUUDM-YJLOLLIDSA-N. The full InChI is InChI=1S/C37H44Cl3N3O4/c1-25-33(23-43-18-6-11-32(43)22-42-16-2-3-17-42)46-35(47-34(25)28-14-12-26(24-44)13-15-28)31-10-5-9-30(20-31)29-8-4-7-27(19-29)21-41-36(45)37(38,39)40/h4-5,7-10,12-15,19-20,25,32-35,44H,2-3,6,11,16-18,21-24H2,1H3,(H,41,45)/t25-,32+,33+,34?,35+/m1/s1.

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

2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 701.14 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6690348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).