1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

C16H22F2N2O2S — CID 110108481

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)s1
InChIInChI=1S/C16H22F2N2O2S/c1-11-2-3-12(23-11)8-15(22)20-9-13(14(21)10-20)19-6-4-16(17,18)5-7-19/h2-3,13-14,21H,4-10H2,1H3/t13-,14-/m1/s1
InChIKeyITRCKPFNAFXMAM-ZIAGYGMSSA-N
MW344.43 g/mol
LogP1.90
Rot. Bonds3

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (PubChem CID 110108481) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
PubChem CID110108481
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)s1
InChIInChI=1S/C16H22F2N2O2S/c1-11-2-3-12(23-11)8-15(22)20-9-13(14(21)10-20)19-6-4-16(17,18)5-7-19/h2-3,13-14,21H,4-10H2,1H3/t13-,14-/m1/s1
InChIKeyITRCKPFNAFXMAM-ZIAGYGMSSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127022746
1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
CID 164633239
2-Thiophen-2-yl-1-[2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 56114147
1-{3-[(4,4-Difluoropiperidin-1-YL)methyl]-3-hydroxypyrrolidin-1-YL}-2-(thiophen-2-YL)ethanone
CID 110097921
(3R,4R)-4-(4,4-Difluoropiperidin-1-YL)-1-(thiophene-2-carbonyl)pyrrolidin-3-OL
CID 110108455
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(thiophen-2-YL)ethanone
CID 110108469
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(thiophen-3-YL)ethanone
CID 110108489
(2E)-1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-3-(thiophen-2-YL)prop-2-EN-1-one
CID 110108493
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-3-(thiophen-2-YL)propan-1-one
CID 110108495
(3R,4R)-4-(4,4-Difluoropiperidin-1-YL)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-OL
CID 110108505
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110108506

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (CID 110108481) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is Cc1ccc(CC(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)s1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The InChIKey is ITRCKPFNAFXMAM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-11-2-3-12(23-11)8-15(22)20-9-13(14(21)10-20)19-6-4-16(17,18)5-7-19/h2-3,13-14,21H,4-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone has a molecular weight of 344.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 110108481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).