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

C36H42Cl3N3O4 — CID 6701434

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

2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6701434) has the molecular formula C36H42Cl3N3O4 and a molecular weight of 687.11 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6701434
• Molecular Formula: C36H42Cl3N3O4
• Molecular Weight: 687.11 g/mol
• Exact Mass: 685.22
• IUPAC Name: 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CN3CCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H42Cl3N3O4/c37-36(38,39)35(44)40-21-29-6-1-2-8-32(29)26-13-15-28(16-14-26)34-45-31(20-33(46-34)27-11-9-25(24-43)10-12-27)23-42-19-5-7-30(42)22-41-17-3-4-18-41/h1-2,6,8-16,30-31,33-34,43H,3-5,7,17-24H2,(H,40,44)/t30-,31+,33-,34-/m0/s1
• InChIKey: LWLWQMPSZOQOBO-ZFINIAKPSA-N
• XLogP: 6.94
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.11
LogP ≤ 5	6.94
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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6701434) is 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CN3CCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is LWLWQMPSZOQOBO-ZFINIAKPSA-N. The full InChI is InChI=1S/C36H42Cl3N3O4/c37-36(38,39)35(44)40-21-29-6-1-2-8-32(29)26-13-15-28(16-14-26)34-45-31(20-33(46-34)27-11-9-25(24-43)10-12-27)23-42-19-5-7-30(42)22-41-17-3-4-18-41/h1-2,6,8-16,30-31,33-34,43H,3-5,7,17-24H2,(H,40,44)/t30-,31+,33-,34-/m0/s1.

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

2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 687.11 g/mol, XLogP of 6.94, 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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6701434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).