[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

C25H20F2N2O3 — CID 93015494

About [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 93015494) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 93015494
• Molecular Formula: C25H20F2N2O3
• Molecular Weight: 434.44 g/mol
• Exact Mass: 434.14
• IUPAC Name: [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)c(F)c4)ccc3o2)c1
• InChI: InChI=1S/C25H20F2N2O3/c1-31-18-5-2-4-17(12-18)25(30)29-11-3-6-22(29)24-28-21-14-16(8-10-23(21)32-24)15-7-9-19(26)20(27)13-15/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3/t22-/m0/s1
• InChIKey: QBUSJYWDOIFPRI-QFIPXVFZSA-N
• XLogP: 5.76
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.44
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 93015494) is [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)c(F)c4)ccc3o2)c1.

What is the InChIKey of [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

The InChIKey is QBUSJYWDOIFPRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-31-18-5-2-4-17(12-18)25(30)29-11-3-6-22(29)24-28-21-14-16(8-10-23(21)32-24)15-7-9-19(26)20(27)13-15/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3/t22-/m0/s1.

What are the key properties of [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 434.44 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 93015494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).