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

C21H19F3N2O4S — CID 122685614

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19F3N2O4S/c22-21(23,24)16-7-3-5-14(11-16)13-25-20(27)17-8-4-10-26(17)31(28,29)19-12-15-6-1-2-9-18(15)30-19/h1-3,5-7,9,11-12,17H,4,8,10,13H2,(H,25,27)/t17-/m0/s1
InChIKeyMPVUPCDSQCLNRX-KRWDZBQOSA-N
MW452.45 g/mol
LogP3.92
Rot. Bonds5

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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685614) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685614
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19F3N2O4S/c22-21(23,24)16-7-3-5-14(11-16)13-25-20(27)17-8-4-10-26(17)31(28,29)19-12-15-6-1-2-9-18(15)30-19/h1-3,5-7,9,11-12,17H,4,8,10,13H2,(H,25,27)/t17-/m0/s1
InChIKeyMPVUPCDSQCLNRX-KRWDZBQOSA-N
XLogP3.92
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.92
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-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685614) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MPVUPCDSQCLNRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c22-21(23,24)16-7-3-5-14(11-16)13-25-20(27)17-8-4-10-26(17)31(28,29)19-12-15-6-1-2-9-18(15)30-19/h1-3,5-7,9,11-12,17H,4,8,10,13H2,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 3.92, 5 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-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).