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

C21H17F5N2O5S — CID 122686085

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C21H17F5N2O5S/c22-14-4-6-17-13(9-14)10-19(32-17)34(30,31)28-7-1-2-16(28)20(29)27-11-12-3-5-18(15(23)8-12)33-21(24,25)26/h3-6,8-10,16H,1-2,7,11H2,(H,27,29)/t16-/m0/s1
InChIKeyCEJPGTJGEYOPIQ-INIZCTEOSA-N
MW504.43 g/mol
LogP4.08
Rot. Bonds6

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

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686085) has the molecular formula C21H17F5N2O5S and a molecular weight of 504.43 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122686085
Molecular FormulaC21H17F5N2O5S
Molecular Weight504.43 g/mol
Exact Mass504.08
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C21H17F5N2O5S/c22-14-4-6-17-13(9-14)10-19(32-17)34(30,31)28-7-1-2-16(28)20(29)27-11-12-3-5-18(15(23)8-12)33-21(24,25)26/h3-6,8-10,16H,1-2,7,11H2,(H,27,29)/t16-/m0/s1
InChIKeyCEJPGTJGEYOPIQ-INIZCTEOSA-N
XLogP4.08
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122686085) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CEJPGTJGEYOPIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F5N2O5S/c22-14-4-6-17-13(9-14)10-19(32-17)34(30,31)28-7-1-2-16(28)20(29)27-11-12-3-5-18(15(23)8-12)33-21(24,25)26/h3-6,8-10,16H,1-2,7,11H2,(H,27,29)/t16-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 504.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).