(2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C26H24FN3O2 — CID 93016141

About (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

(2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 93016141) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 93016141
• Molecular Formula: C26H24FN3O2
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.19
• IUPAC Name: (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccccc4F)ccc3o2)c(C)c1
• InChI: InChI=1S/C26H24FN3O2/c1-16-9-11-21(17(2)14-16)29-26(31)30-13-5-8-23(30)25-28-22-15-18(10-12-24(22)32-25)19-6-3-4-7-20(19)27/h3-4,6-7,9-12,14-15,23H,5,8,13H2,1-2H3,(H,29,31)/t23-/m1/s1
• InChIKey: QNKVQEPPHNWVRZ-HSZRJFAPSA-N
• XLogP: 6.62
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 93016141) is (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccccc4F)ccc3o2)c(C)c1.

What is the InChIKey of (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is QNKVQEPPHNWVRZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-16-9-11-21(17(2)14-16)29-26(31)30-13-5-8-23(30)25-28-22-15-18(10-12-24(22)32-25)19-6-3-4-7-20(19)27/h3-4,6-7,9-12,14-15,23H,5,8,13H2,1-2H3,(H,29,31)/t23-/m1/s1.

What are the key properties of (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

(2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2,4-dimethylphenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).