N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C25H21F2N3O3 — CID 42880552

About N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 42880552) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 42880552
• Molecular Formula: C25H21F2N3O3
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: COc1ccccc1-c1ccc2oc(C3CCCN3C(=O)Nc3ccc(F)c(F)c3)nc2c1
• InChI: InChI=1S/C25H21F2N3O3/c1-32-22-7-3-2-5-17(22)15-8-11-23-20(13-15)29-24(33-23)21-6-4-12-30(21)25(31)28-16-9-10-18(26)19(27)14-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,28,31)
• InChIKey: XHZWTLUATDOZHD-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 42880552) is N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is COc1ccccc1-c1ccc2oc(C3CCCN3C(=O)Nc3ccc(F)c(F)c3)nc2c1.

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

The InChIKey is XHZWTLUATDOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-32-22-7-3-2-5-17(22)15-8-11-23-20(13-15)29-24(33-23)21-6-4-12-30(21)25(31)28-16-9-10-18(26)19(27)14-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,28,31).

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

N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 42880552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).