3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide

C20H26FN3O4 — CID 135107726

About 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide

3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide (PubChem CID 135107726) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 135107726
• Molecular Formula: C20H26FN3O4
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.19
• IUPAC Name: 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide
• SMILES: COc1cc(-c2onc(N(C)C)c2C(=O)N[C@H]2CCC[C@@H](CO)C2)ccc1F
• InChI: InChI=1S/C20H26FN3O4/c1-24(2)19-17(20(26)22-14-6-4-5-12(9-14)11-25)18(28-23-19)13-7-8-15(21)16(10-13)27-3/h7-8,10,12,14,25H,4-6,9,11H2,1-3H3,(H,22,26)/t12-,14+/m1/s1
• InChIKey: JULYYFZQBRFNAI-OCCSQVGLSA-N
• XLogP: 2.84
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide (CID 135107726) is 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide is COc1cc(-c2onc(N(C)C)c2C(=O)N[C@H]2CCC[C@@H](CO)C2)ccc1F.

What is the InChIKey of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide?

The InChIKey is JULYYFZQBRFNAI-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-24(2)19-17(20(26)22-14-6-4-5-12(9-14)11-25)18(28-23-19)13-7-8-15(21)16(10-13)27-3/h7-8,10,12,14,25H,4-6,9,11H2,1-3H3,(H,22,26)/t12-,14+/m1/s1.

What are the key properties of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide?

3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135107726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).