3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide

C18H22F3N3O6S — CID 166824109

IUPAC3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide
SMILESCOC(C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C1CCCN1C=O
InChIInChI=1S/C18H22F3N3O6S/c1-11(15(30-2)14-4-3-9-24(14)10-25)16(26)23-31(28,29)13-7-5-12(6-8-13)22-17(27)18(19,20)21/h5-8,10-11,14-15H,3-4,9H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyIYOYGXGOTPADKI-UHFFFAOYSA-N
MW465.45 g/mol
LogP1.26
Rot. Bonds8

About 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide

3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide (PubChem CID 166824109) has the molecular formula C18H22F3N3O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide
PubChem CID166824109
Molecular FormulaC18H22F3N3O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Name3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide
SMILESCOC(C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C1CCCN1C=O
InChIInChI=1S/C18H22F3N3O6S/c1-11(15(30-2)14-4-3-9-24(14)10-25)16(26)23-31(28,29)13-7-5-12(6-8-13)22-17(27)18(19,20)21/h5-8,10-11,14-15H,3-4,9H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyIYOYGXGOTPADKI-UHFFFAOYSA-N
XLogP1.26
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide
CID 118937303
(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 153342963
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 118974742
(2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 135237542
(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134213071
tert-butyl N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118203461
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1013172
(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 126541658
(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(E)-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]prop-1-enyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134213053
(2S)-N-[4-(cyclopentylsulfamoyl)phenyl]-2-methoxypropanamide
CID 124730678
2,2,2-trifluoro-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]acetamide
CID 628321
2,2,2-trifluoro-N-[4-[(2-methyl-1-phenylpropyl)sulfamoyl]phenyl]acetamide
CID 42960098

Frequently Asked Questions

What is the IUPAC name of 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide?
The IUPAC name of 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide (CID 166824109) is 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide.
What is the SMILES notation for 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide?
The canonical SMILES for 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide is COC(C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C1CCCN1C=O.
What is the InChIKey of 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide?
The InChIKey is IYOYGXGOTPADKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O6S/c1-11(15(30-2)14-4-3-9-24(14)10-25)16(26)23-31(28,29)13-7-5-12(6-8-13)22-17(27)18(19,20)21/h5-8,10-11,14-15H,3-4,9H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide?
3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide has a molecular weight of 465.45 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide is sourced from PubChem (CID 166824109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).