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

C25H21F2N3O2 — CID 93016003

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

(2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 93016003) has the molecular formula C25H21F2N3O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
• PubChem CID: 93016003
• Molecular Formula: C25H21F2N3O2
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccc(F)c(F)c4)ccc3o2)cc1
• InChI: InChI=1S/C25H21F2N3O2/c1-15-4-8-18(9-5-15)28-25(31)30-12-2-3-22(30)24-29-21-14-17(7-11-23(21)32-24)16-6-10-19(26)20(27)13-16/h4-11,13-14,22H,2-3,12H2,1H3,(H,28,31)/t22-/m1/s1
• InChIKey: WUUVYOCDQSNRTC-JOCHJYFZSA-N
• XLogP: 6.45
• 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	433.46
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide (CID 93016003) is (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccc(F)c(F)c4)ccc3o2)cc1.

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

The InChIKey is WUUVYOCDQSNRTC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F2N3O2/c1-15-4-8-18(9-5-15)28-25(31)30-12-2-3-22(30)24-29-21-14-17(7-11-23(21)32-24)16-6-10-19(26)20(27)13-16/h4-11,13-14,22H,2-3,12H2,1H3,(H,28,31)/t22-/m1/s1.

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

(2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).