(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide

C21H18ClF3N4O3 — CID 126611072

About (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide

(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide (PubChem CID 126611072) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
• PubChem CID: 126611072
• Molecular Formula: C21H18ClF3N4O3
• Molecular Weight: 466.85 g/mol
• Exact Mass: 466.10
• IUPAC Name: (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)c(Cl)c1
• InChI: InChI=1S/C21H18ClF3N4O3/c1-11(30)27-14-4-6-18(17(22)7-14)28-20(31)19-10-29(12(2)32-19)15-5-3-13(9-26)16(8-15)21(23,24)25/h3-8,12,19H,10H2,1-2H3,(H,27,30)(H,28,31)/t12-,19+/m1/s1
• InChIKey: SSXOLQHQWDFQJO-BLVKFPJESA-N
• XLogP: 4.38
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.85
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide (CID 126611072) is (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide.

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

The canonical SMILES for (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide is CC(=O)Nc1ccc(NC(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)c(Cl)c1.

What is the InChIKey of (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?

The InChIKey is SSXOLQHQWDFQJO-BLVKFPJESA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-11(30)27-14-4-6-18(17(22)7-14)28-20(31)19-10-29(12(2)32-19)15-5-3-13(9-26)16(8-15)21(23,24)25/h3-8,12,19H,10H2,1-2H3,(H,27,30)(H,28,31)/t12-,19+/m1/s1.

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

(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126611072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).