4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one

C13H21F3N2O3S — CID 146121935

IUPAC4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C13H21F3N2O3S/c14-13(15,16)6-3-12(19)17-9-4-11(5-10-17)22(20,21)18-7-1-2-8-18/h11H,1-10H2
InChIKeyABMDNDQYTGFELT-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.75
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one

4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one (PubChem CID 146121935) has the molecular formula C13H21F3N2O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one
PubChem CID146121935
Molecular FormulaC13H21F3N2O3S
Molecular Weight342.38 g/mol
Exact Mass342.12
IUPAC Name4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C13H21F3N2O3S/c14-13(15,16)6-3-12(19)17-9-4-11(5-10-17)22(20,21)18-7-1-2-8-18/h11H,1-10H2
InChIKeyABMDNDQYTGFELT-UHFFFAOYSA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one (CID 146121935) is 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one is O=C(CCC(F)(F)F)N1CCC(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one?
The InChIKey is ABMDNDQYTGFELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3S/c14-13(15,16)6-3-12(19)17-9-4-11(5-10-17)22(20,21)18-7-1-2-8-18/h11H,1-10H2.
What are the key properties of 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one has a molecular weight of 342.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-pyrrolidin-1-ylsulfonylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 146121935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).