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

C36H31Cl3N2O5S — CID 6703920

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

2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6703920) has the molecular formula C36H31Cl3N2O5S and a molecular weight of 710.08 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 6703920
• Molecular Formula: C36H31Cl3N2O5S
• Molecular Weight: 710.08 g/mol
• Exact Mass: 708.10
• IUPAC Name: 2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: O=C(NCc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H31Cl3N2O5S/c37-36(38,39)34(43)40-20-23-11-17-28(18-12-23)33-44-29(19-30(45-33)25-15-13-24(21-42)14-16-25)22-47-35-41-31(26-7-3-1-4-8-26)32(46-35)27-9-5-2-6-10-27/h1-18,29-30,33,42H,19-22H2,(H,40,43)/t29-,30+,33+/m1/s1
• InChIKey: MIAFBSOHBPDFIN-ROCBYOHGSA-N
• XLogP: 8.82
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.08
LogP ≤ 5	8.82
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,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6703920) is 2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is O=C(NCc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is MIAFBSOHBPDFIN-ROCBYOHGSA-N. The full InChI is InChI=1S/C36H31Cl3N2O5S/c37-36(38,39)34(43)40-20-23-11-17-28(18-12-23)33-44-29(19-30(45-33)25-15-13-24(21-42)14-16-25)22-47-35-41-31(26-7-3-1-4-8-26)32(46-35)27-9-5-2-6-10-27/h1-18,29-30,33,42H,19-22H2,(H,40,43)/t29-,30+,33+/m1/s1.

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

2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 710.08 g/mol, XLogP of 8.82, 10 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,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6703920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).