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

C27H23F3N2O4S — CID 122685618

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)22-13-11-20(12-14-22)19-9-7-18(8-10-19)17-31-26(33)23-5-3-15-32(23)37(34,35)25-16-21-4-1-2-6-24(21)36-25/h1-2,4,6-14,16,23H,3,5,15,17H2,(H,31,33)/t23-/m0/s1
InChIKeyHEAVEWKBDSFIDA-QHCPKHFHSA-N
MW528.55 g/mol
LogP5.59
Rot. Bonds6

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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685618) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685618
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)22-13-11-20(12-14-22)19-9-7-18(8-10-19)17-31-26(33)23-5-3-15-32(23)37(34,35)25-16-21-4-1-2-6-24(21)36-25/h1-2,4,6-14,16,23H,3,5,15,17H2,(H,31,33)/t23-/m0/s1
InChIKeyHEAVEWKBDSFIDA-QHCPKHFHSA-N
XLogP5.59
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685618) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HEAVEWKBDSFIDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c28-27(29,30)22-13-11-20(12-14-22)19-9-7-18(8-10-19)17-31-26(33)23-5-3-15-32(23)37(34,35)25-16-21-4-1-2-6-24(21)36-25/h1-2,4,6-14,16,23H,3,5,15,17H2,(H,31,33)/t23-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 5.59, 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-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).