3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

C22H18F6N4O3 — CID 126600633

About 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 126600633) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
• PubChem CID: 126600633
• Molecular Formula: C22H18F6N4O3
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.13
• IUPAC Name: 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
• SMILES: CCC(=O)Nc1ccc(NC(=O)C2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)cc1
• InChI: InChI=1S/C22H18F6N4O3/c1-2-18(33)30-13-4-6-14(7-5-13)31-19(34)17-11-32(20(35-17)22(26,27)28)15-8-3-12(10-29)16(9-15)21(23,24)25/h3-9,17,20H,2,11H2,1H3,(H,30,33)(H,31,34)
• InChIKey: YRNKKWAVBMLLPS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?

The IUPAC name of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (CID 126600633) is 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is CCC(=O)Nc1ccc(NC(=O)C2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)cc1.

What is the InChIKey of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?

The InChIKey is YRNKKWAVBMLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O3/c1-2-18(33)30-13-4-6-14(7-5-13)31-19(34)17-11-32(20(35-17)22(26,27)28)15-8-3-12(10-29)16(9-15)21(23,24)25/h3-9,17,20H,2,11H2,1H3,(H,30,33)(H,31,34).

What are the key properties of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?

3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 500.40 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126600633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).