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

C25H21F2N3O3 — CID 42880505

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

N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 42880505) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 42880505
• Molecular Formula: C25H21F2N3O3
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: COc1ccc(-c2ccc3oc(C4CCCN4C(=O)Nc4ccc(F)cc4F)nc3c2)cc1
• InChI: InChI=1S/C25H21F2N3O3/c1-32-18-8-4-15(5-9-18)16-6-11-23-21(13-16)28-24(33-23)22-3-2-12-30(22)25(31)29-20-10-7-17(26)14-19(20)27/h4-11,13-14,22H,2-3,12H2,1H3,(H,29,31)
• InChIKey: RLQZTQGLTWPVBC-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-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 42880505) is N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is COc1ccc(-c2ccc3oc(C4CCCN4C(=O)Nc4ccc(F)cc4F)nc3c2)cc1.

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

The InChIKey is RLQZTQGLTWPVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-32-18-8-4-15(5-9-18)16-6-11-23-21(13-16)28-24(33-23)22-3-2-12-30(22)25(31)29-20-10-7-17(26)14-19(20)27/h4-11,13-14,22H,2-3,12H2,1H3,(H,29,31).

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

N-(2,4-difluorophenyl)-2-[5-(4-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-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 42880505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).