2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide

C12H22F3N3O3S — CID 138006531

IUPAC2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1
InChIInChI=1S/C12H22F3N3O3S/c1-4-5-16-11(19)8-18-6-9(12(13,14)15)10(7-18)22(20,21)17(2)3/h9-10H,4-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyFIQPKUSNRQCPOZ-UWVGGRQHSA-N
MW345.39 g/mol
LogP0.27
Rot. Bonds6

About 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide

2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide (PubChem CID 138006531) has the molecular formula C12H22F3N3O3S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide
PubChem CID138006531
Molecular FormulaC12H22F3N3O3S
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC Name2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1
InChIInChI=1S/C12H22F3N3O3S/c1-4-5-16-11(19)8-18-6-9(12(13,14)15)10(7-18)22(20,21)17(2)3/h9-10H,4-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyFIQPKUSNRQCPOZ-UWVGGRQHSA-N
XLogP0.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide (CID 138006531) is 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1.
What is the InChIKey of 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide?
The InChIKey is FIQPKUSNRQCPOZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22F3N3O3S/c1-4-5-16-11(19)8-18-6-9(12(13,14)15)10(7-18)22(20,21)17(2)3/h9-10H,4-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1.
What are the key properties of 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide?
2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide has a molecular weight of 345.39 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 138006531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).