4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide

C19H20F3N3O3S — CID 123231397

IUPAC4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC1CNC(C(=O)NCc2ccccc2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)13-5-3-6-15(8-13)29(27,28)17-7-2-1-4-12(17)10-25-18(26)16-9-14(23)11-24-16/h1-8,14,16,24H,9-11,23H2,(H,25,26)
InChIKeyYWTGAQQFLUIOQQ-UHFFFAOYSA-N
MW427.45 g/mol
LogP1.84
Rot. Bonds5

About 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide

4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123231397) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123231397
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC1CNC(C(=O)NCc2ccccc2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)13-5-3-6-15(8-13)29(27,28)17-7-2-1-4-12(17)10-25-18(26)16-9-14(23)11-24-16/h1-8,14,16,24H,9-11,23H2,(H,25,26)
InChIKeyYWTGAQQFLUIOQQ-UHFFFAOYSA-N
XLogP1.84
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide (CID 123231397) is 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide is NC1CNC(C(=O)NCc2ccccc2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YWTGAQQFLUIOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)13-5-3-6-15(8-13)29(27,28)17-7-2-1-4-12(17)10-25-18(26)16-9-14(23)11-24-16/h1-8,14,16,24H,9-11,23H2,(H,25,26).
What are the key properties of 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide?
4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123231397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).