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

C15H21F2N3O2S — CID 110108501

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cs1
InChIInChI=1S/C15H21F2N3O2S/c1-10-18-11(9-23-10)6-14(22)20-7-12(13(21)8-20)19-4-2-15(16,17)3-5-19/h9,12-13,21H,2-8H2,1H3/t12-,13-/m1/s1
InChIKeyXRFRSXAPTJTRDG-CHWSQXEVSA-N
MW345.42 g/mol
LogP1.30
Rot. Bonds3

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

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 110108501) has the molecular formula C15H21F2N3O2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID110108501
Molecular FormulaC15H21F2N3O2S
Molecular Weight345.42 g/mol
Exact Mass345.13
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cs1
InChIInChI=1S/C15H21F2N3O2S/c1-10-18-11(9-23-10)6-14(22)20-7-12(13(21)8-20)19-4-2-15(16,17)3-5-19/h9,12-13,21H,2-8H2,1H3/t12-,13-/m1/s1
InChIKeyXRFRSXAPTJTRDG-CHWSQXEVSA-N
XLogP1.30
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-{2-[2-(Hydroxymethyl)piperidin-1-YL]ethyl}-2-(2-methyl-1,3-thiazol-4-YL)acetamide
CID 72861292
2-Methyl-4-{2-oxo-2-[2-(trifluoromethyl)-1-pyrrolidinyl]ethyl}-1,3-thiazole
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2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
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(3-Endo)-8-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-8-azabicyclo[3.2.1]octan-3-ol
CID 50954281
4-[(2-Methyl-1,3-thiazol-4-yl)acetyl]-2-(trifluoromethyl)morpholine
CID 70735143
2-(2-Tert-butyl-1,3-thiazol-4-yl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 72002131
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 95870117
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 95870118
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 95870306
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 97979102
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 97979103
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 107483015

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 110108501) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cs1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is XRFRSXAPTJTRDG-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21F2N3O2S/c1-10-18-11(9-23-10)6-14(22)20-7-12(13(21)8-20)19-4-2-15(16,17)3-5-19/h9,12-13,21H,2-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 345.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 110108501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).