5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C30H26F3N3O4 — CID 70166236

About 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 70166236) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 70166236
• Molecular Formula: C30H26F3N3O4
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: CN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NC(Cc2ccccc2)C2=COCO2)cc1
• InChI: InChI=1S/C30H26F3N3O4/c1-36(2)23-14-10-20(11-15-23)27-26(35-29(40-27)21-8-12-22(13-9-21)30(31,32)33)28(37)34-24(25-17-38-18-39-25)16-19-6-4-3-5-7-19/h3-15,17,24H,16,18H2,1-2H3,(H,34,37)
• InChIKey: MNQMDCABDXHCHR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 70166236) is 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NC(Cc2ccccc2)C2=COCO2)cc1.

What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is MNQMDCABDXHCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-36(2)23-14-10-20(11-15-23)27-26(35-29(40-27)21-8-12-22(13-9-21)30(31,32)33)28(37)34-24(25-17-38-18-39-25)16-19-6-4-3-5-7-19/h3-15,17,24H,16,18H2,1-2H3,(H,34,37).

What are the key properties of 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70166236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).