1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H21F4N3O4S — CID 122695975

About 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122695975) has the molecular formula C26H21F4N3O4S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122695975
• Molecular Formula: C26H21F4N3O4S
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.12
• IUPAC Name: 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2c(F)cccc2o1
• InChI: InChI=1S/C26H21F4N3O4S/c27-20-3-1-5-23-19(20)14-24(37-23)38(35,36)33-12-2-4-22(33)25(34)32-15-16-10-11-31-21(13-16)17-6-8-18(9-7-17)26(28,29)30/h1,3,5-11,13-14,22H,2,4,12,15H2,(H,32,34)
• InChIKey: AMGSJCPYYRTJKD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122695975) is 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2c(F)cccc2o1.

What is the InChIKey of 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AMGSJCPYYRTJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O4S/c27-20-3-1-5-23-19(20)14-24(37-23)38(35,36)33-12-2-4-22(33)25(34)32-15-16-10-11-31-21(13-16)17-6-8-18(9-7-17)26(28,29)30/h1,3,5-11,13-14,22H,2,4,12,15H2,(H,32,34).

What are the key properties of 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 547.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122695975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).