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

C24H22Cl3N3O4S — CID 6707446

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

2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6707446) has the molecular formula C24H22Cl3N3O4S and a molecular weight of 554.88 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6707446
• Molecular Formula: C24H22Cl3N3O4S
• Molecular Weight: 554.88 g/mol
• Exact Mass: 553.04
• IUPAC Name: 2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C24H22Cl3N3O4S/c25-24(26,27)22(32)30-18-8-6-17(7-9-18)21-33-19(14-35-23-28-10-1-11-29-23)12-20(34-21)16-4-2-15(13-31)3-5-16/h1-11,19-21,31H,12-14H2,(H,30,32)/t19-,20+,21+/m1/s1
• InChIKey: AVYDFWMRSOUZPK-HKBOAZHASA-N
• XLogP: 5.62
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.88
LogP ≤ 5	5.62
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,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide (CID 6707446) is 2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide is O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is AVYDFWMRSOUZPK-HKBOAZHASA-N. The full InChI is InChI=1S/C24H22Cl3N3O4S/c25-24(26,27)22(32)30-18-8-6-17(7-9-18)21-33-19(14-35-23-28-10-1-11-29-23)12-20(34-21)16-4-2-15(13-31)3-5-16/h1-11,19-21,31H,12-14H2,(H,30,32)/t19-,20+,21+/m1/s1.

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

2,2,2-trichloro-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 554.88 g/mol, XLogP of 5.62, 7 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,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6707446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).