1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C16H23F2N3O2S — CID 110098010

IUPAC1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC(O)(CN3CCC(F)(F)CC3)C2)cs1
InChIInChI=1S/C16H23F2N3O2S/c1-12-19-13(9-24-12)8-14(22)21-7-2-15(23,11-21)10-20-5-3-16(17,18)4-6-20/h9,23H,2-8,10-11H2,1H3
InChIKeyYJTUAOSKADTXAX-UHFFFAOYSA-N
MW359.44 g/mol
LogP1.69
Rot. Bonds4

About 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 110098010) has the molecular formula C16H23F2N3O2S and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID110098010
Molecular FormulaC16H23F2N3O2S
Molecular Weight359.44 g/mol
Exact Mass359.15
IUPAC Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC(O)(CN3CCC(F)(F)CC3)C2)cs1
InChIInChI=1S/C16H23F2N3O2S/c1-12-19-13(9-24-12)8-14(22)21-7-2-15(23,11-21)10-20-5-3-16(17,18)4-6-20/h9,23H,2-8,10-11H2,1H3
InChIKeyYJTUAOSKADTXAX-UHFFFAOYSA-N
XLogP1.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone 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 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 110098010) is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCC(O)(CN3CCC(F)(F)CC3)C2)cs1.
What is the InChIKey of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is YJTUAOSKADTXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2S/c1-12-19-13(9-24-12)8-14(22)21-7-2-15(23,11-21)10-20-5-3-16(17,18)4-6-20/h9,23H,2-8,10-11H2,1H3.
What are the key properties of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 359.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 110098010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).