3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide

C22H25Cl2N3O4 — CID 54640857

About 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide

3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide (PubChem CID 54640857) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
• PubChem CID: 54640857
• Molecular Formula: C22H25Cl2N3O4
• Molecular Weight: 466.37 g/mol
• Exact Mass: 465.12
• IUPAC Name: 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
• SMILES: O=C(Cc1ccccn1)N[C@@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO
• InChI: InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19+,20-/m0/s1
• InChIKey: KCRDNBZRFZAOKR-ZCNNSNEGSA-N
• XLogP: 2.78
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide?

The IUPAC name of 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide (CID 54640857) is 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide is O=C(Cc1ccccn1)N[C@@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO.

What is the InChIKey of 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide?

The InChIKey is KCRDNBZRFZAOKR-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19+,20-/m0/s1.

What are the key properties of 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide?

3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide has a molecular weight of 466.37 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54640857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).