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

C26H21F4N3O4S — CID 122696009

IUPAC1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)cn2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H21F4N3O4S/c27-20-7-9-23-18(12-20)13-24(37-23)38(35,36)33-10-2-5-22(33)25(34)32-14-16-3-1-4-17(11-16)21-8-6-19(15-31-21)26(28,29)30/h1,3-4,6-9,11-13,15,22H,2,5,10,14H2,(H,32,34)
InChIKeyGBTPCPPNNXEQEM-UHFFFAOYSA-N
MW547.53 g/mol
LogP5.12
Rot. Bonds6

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

1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696009) has the molecular formula C26H21F4N3O4S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696009
Molecular FormulaC26H21F4N3O4S
Molecular Weight547.53 g/mol
Exact Mass547.12
IUPAC Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)cn2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H21F4N3O4S/c27-20-7-9-23-18(12-20)13-24(37-23)38(35,36)33-10-2-5-22(33)25(34)32-14-16-3-1-4-17(11-16)21-8-6-19(15-31-21)26(28,29)30/h1,3-4,6-9,11-13,15,22H,2,5,10,14H2,(H,32,34)
InChIKeyGBTPCPPNNXEQEM-UHFFFAOYSA-N
XLogP5.12
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122696009) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc(C(F)(F)F)cn2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GBTPCPPNNXEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O4S/c27-20-7-9-23-18(12-20)13-24(37-23)38(35,36)33-10-2-5-22(33)25(34)32-14-16-3-1-4-17(11-16)21-8-6-19(15-31-21)26(28,29)30/h1,3-4,6-9,11-13,15,22H,2,5,10,14H2,(H,32,34).
What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).