N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C27H22F3N3O4 — CID 70166234

About N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 70166234) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 70166234
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: CN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H22F3N3O4/c1-33(2)20-10-6-17(7-11-20)24-23(25(34)31-14-16-3-12-21-22(13-16)36-15-35-21)32-26(37-24)18-4-8-19(9-5-18)27(28,29)30/h3-13H,14-15H2,1-2H3,(H,31,34)
• InChIKey: SDRBINIFOHNRNF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 70166234) is N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NCc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is SDRBINIFOHNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-33(2)20-10-6-17(7-11-20)24-23(25(34)31-14-16-3-12-21-22(13-16)36-15-35-21)32-26(37-24)18-4-8-19(9-5-18)27(28,29)30/h3-13H,14-15H2,1-2H3,(H,31,34).

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70166234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).