(3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C25H20ClFN2O2 — CID 42880451

About (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 42880451) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 42880451
• Molecular Formula: C25H20ClFN2O2
• Molecular Weight: 434.90 g/mol
• Exact Mass: 434.12
• IUPAC Name: (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(-c2ccc3oc(C4CCCN4C(=O)c4cccc(Cl)c4)nc3c2)ccc1F
• InChI: InChI=1S/C25H20ClFN2O2/c1-15-12-16(7-9-20(15)27)17-8-10-23-21(14-17)28-24(31-23)22-6-3-11-29(22)25(30)18-4-2-5-19(26)13-18/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3
• InChIKey: IGKKNRPIXFAPDV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.90
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 42880451) is (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is Cc1cc(-c2ccc3oc(C4CCCN4C(=O)c4cccc(Cl)c4)nc3c2)ccc1F.

What is the InChIKey of (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is IGKKNRPIXFAPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-15-12-16(7-9-20(15)27)17-8-10-23-21(14-17)28-24(31-23)22-6-3-11-29(22)25(30)18-4-2-5-19(26)13-18/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3.

What are the key properties of (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

(3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 434.90 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42880451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).