1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

C22H18F5NO5S — CID 162140699

About 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 162140699) has the molecular formula C22H18F5NO5S and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
• PubChem CID: 162140699
• Molecular Formula: C22H18F5NO5S
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.08
• IUPAC Name: 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: O=C(CCc1ccc(OC(F)(F)F)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
• InChI: InChI=1S/C22H18F5NO5S/c23-15-5-8-19-14(11-15)12-21(32-19)34(30,31)28-9-1-2-17(28)18(29)6-3-13-4-7-20(16(24)10-13)33-22(25,26)27/h4-5,7-8,10-12,17H,1-3,6,9H2/t17-/m0/s1
• InChIKey: ZJWRGDZLRLOIPC-KRWDZBQOSA-N
• XLogP: 4.96
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (CID 162140699) is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.

What is the InChIKey of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

The InChIKey is ZJWRGDZLRLOIPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F5NO5S/c23-15-5-8-19-14(11-15)12-21(32-19)34(30,31)28-9-1-2-17(28)18(29)6-3-13-4-7-20(16(24)10-13)33-22(25,26)27/h4-5,7-8,10-12,17H,1-3,6,9H2/t17-/m0/s1.

What are the key properties of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 503.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 162140699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).