1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C21H18F3N3O3S — CID 3243615

IUPAC1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)15-7-2-8-16(13-15)26-20(28)17-9-4-12-27(17)31(29,30)18-10-1-5-14-6-3-11-25-19(14)18/h1-3,5-8,10-11,13,17H,4,9,12H2,(H,26,28)
InChIKeyZETDHMBTVUJVTF-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.05
Rot. Bonds4

About 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 3243615) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID3243615
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)15-7-2-8-16(13-15)26-20(28)17-9-4-12-27(17)31(29,30)18-10-1-5-14-6-3-11-25-19(14)18/h1-3,5-8,10-11,13,17H,4,9,12H2,(H,26,28)
InChIKeyZETDHMBTVUJVTF-UHFFFAOYSA-N
XLogP4.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 3243615) is 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZETDHMBTVUJVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)15-7-2-8-16(13-15)26-20(28)17-9-4-12-27(17)31(29,30)18-10-1-5-14-6-3-11-25-19(14)18/h1-3,5-8,10-11,13,17H,4,9,12H2,(H,26,28).
What are the key properties of 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3243615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).