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

C30H28Cl3N3O4S2 — CID 6700686

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

2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6700686) has the molecular formula C30H28Cl3N3O4S2 and a molecular weight of 665.06 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6700686
• Molecular Formula: C30H28Cl3N3O4S2
• Molecular Weight: 665.06 g/mol
• Exact Mass: 663.06
• IUPAC Name: 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: Cc1nnc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(-c4cccc(CNC(=O)C(Cl)(Cl)Cl)c4)c3)O2)s1
• InChI: InChI=1S/C30H28Cl3N3O4S2/c1-18-35-36-29(42-18)41-17-25-14-26(21-10-8-19(16-37)9-11-21)40-27(39-25)24-7-3-6-23(13-24)22-5-2-4-20(12-22)15-34-28(38)30(31,32)33/h2-13,25-27,37H,14-17H2,1H3,(H,34,38)/t25-,26+,27+/m1/s1
• InChIKey: SUXRIPFZUOULKZ-PVHODMMVSA-N
• XLogP: 7.33
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.06
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6700686) is 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is Cc1nnc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(-c4cccc(CNC(=O)C(Cl)(Cl)Cl)c4)c3)O2)s1.

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

The InChIKey is SUXRIPFZUOULKZ-PVHODMMVSA-N. The full InChI is InChI=1S/C30H28Cl3N3O4S2/c1-18-35-36-29(42-18)41-17-25-14-26(21-10-8-19(16-37)9-11-21)40-27(39-25)24-7-3-6-23(13-24)22-5-2-4-20(12-22)15-34-28(38)30(31,32)33/h2-13,25-27,37H,14-17H2,1H3,(H,34,38)/t25-,26+,27+/m1/s1.

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

2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 665.06 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6700686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).