(2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide

C25H22FN3O3 — CID 93016136

About (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide

(2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 93016136) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• PubChem CID: 93016136
• Molecular Formula: C25H22FN3O3
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.16
• IUPAC Name: (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccccc3F)ccc2o1
• InChI: InChI=1S/C25H22FN3O3/c1-31-22-11-5-4-9-19(22)28-25(30)29-14-6-10-21(29)24-27-20-15-16(12-13-23(20)32-24)17-7-2-3-8-18(17)26/h2-5,7-9,11-13,15,21H,6,10,14H2,1H3,(H,28,30)/t21-/m0/s1
• InChIKey: BUWMKYVKUDAUPX-NRFANRHFSA-N
• XLogP: 6.01
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide (CID 93016136) is (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccccc3F)ccc2o1.

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

The InChIKey is BUWMKYVKUDAUPX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-31-22-11-5-4-9-19(22)28-25(30)29-14-6-10-21(29)24-27-20-15-16(12-13-23(20)32-24)17-7-2-3-8-18(17)26/h2-5,7-9,11-13,15,21H,6,10,14H2,1H3,(H,28,30)/t21-/m0/s1.

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

(2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).