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

C25H21F2N3O3 — CID 93016082

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

(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 93016082) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• PubChem CID: 93016082
• Molecular Formula: C25H21F2N3O3
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.16
• IUPAC Name: (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
• InChI: InChI=1S/C25H21F2N3O3/c1-32-22-7-3-2-5-19(22)29-25(31)30-12-4-6-21(30)24-28-20-13-15(8-11-23(20)33-24)17-10-9-16(26)14-18(17)27/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,29,31)/t21-/m0/s1
• InChIKey: QFKBBWKXSAUJDQ-NRFANRHFSA-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 (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide (CID 93016082) is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.

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

The InChIKey is QFKBBWKXSAUJDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-32-22-7-3-2-5-19(22)29-25(31)30-12-4-6-21(30)24-28-20-13-15(8-11-23(20)33-24)17-10-9-16(26)14-18(17)27/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,29,31)/t21-/m0/s1.

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

(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)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 (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).