(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide

C27H22F4N2O4S — CID 122685743

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H22F4N2O4S/c28-22-12-7-17(14-21(22)18-8-10-20(11-9-18)27(29,30)31)16-32-26(34)23-5-3-13-33(23)38(35,36)25-15-19-4-1-2-6-24(19)37-25/h1-2,4,6-12,14-15,23H,3,5,13,16H2,(H,32,34)/t23-/m0/s1
InChIKeyODGRVIIZKAEFIW-QHCPKHFHSA-N
MW546.54 g/mol
LogP5.73
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685743) has the molecular formula C27H22F4N2O4S and a molecular weight of 546.54 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685743
Molecular FormulaC27H22F4N2O4S
Molecular Weight546.54 g/mol
Exact Mass546.12
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H22F4N2O4S/c28-22-12-7-17(14-21(22)18-8-10-20(11-9-18)27(29,30)31)16-32-26(34)23-5-3-13-33(23)38(35,36)25-15-19-4-1-2-6-24(19)37-25/h1-2,4,6-12,14-15,23H,3,5,13,16H2,(H,32,34)/t23-/m0/s1
InChIKeyODGRVIIZKAEFIW-QHCPKHFHSA-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 (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685743) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(F)c(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ODGRVIIZKAEFIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22F4N2O4S/c28-22-12-7-17(14-21(22)18-8-10-20(11-9-18)27(29,30)31)16-32-26(34)23-5-3-13-33(23)38(35,36)25-15-19-4-1-2-6-24(19)37-25/h1-2,4,6-12,14-15,23H,3,5,13,16H2,(H,32,34)/t23-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-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 (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).