1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide

C27H22F4N2O4S — CID 122696018

IUPAC1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C27H22F4N2O4S/c28-22-10-11-24-20(14-22)15-25(37-24)38(35,36)33-12-2-5-23(33)26(34)32-16-17-3-1-4-19(13-17)18-6-8-21(9-7-18)27(29,30)31/h1,3-4,6-11,13-15,23H,2,5,12,16H2,(H,32,34)
InChIKeyYIIDTJRMIUUGRY-UHFFFAOYSA-N
MW546.54 g/mol
LogP5.73
Rot. Bonds6

About 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide

1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696018) has the molecular formula C27H22F4N2O4S and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696018
Molecular FormulaC27H22F4N2O4S
Molecular Weight546.54 g/mol
Exact Mass546.12
IUPAC Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C27H22F4N2O4S/c28-22-10-11-24-20(14-22)15-25(37-24)38(35,36)33-12-2-5-23(33)26(34)32-16-17-3-1-4-19(13-17)18-6-8-21(9-7-18)27(29,30)31/h1,3-4,6-11,13-15,23H,2,5,12,16H2,(H,32,34)
InChIKeyYIIDTJRMIUUGRY-UHFFFAOYSA-N
XLogP5.73
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122696018) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YIIDTJRMIUUGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O4S/c28-22-10-11-24-20(14-22)15-25(37-24)38(35,36)33-12-2-5-23(33)26(34)32-16-17-3-1-4-19(13-17)18-6-8-21(9-7-18)27(29,30)31/h1,3-4,6-11,13-15,23H,2,5,12,16H2,(H,32,34).
What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).