1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

C16H22F2N2O2S — CID 110108495

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-16(18)5-7-19(8-6-16)13-10-20(11-14(13)21)15(22)4-3-12-2-1-9-23-12/h1-2,9,13-14,21H,3-8,10-11H2/t13-,14-/m1/s1
InChIKeyBERBZHQWFKNNLH-ZIAGYGMSSA-N
MW344.43 g/mol
LogP1.98
Rot. Bonds4

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110108495) 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]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110108495
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-16(18)5-7-19(8-6-16)13-10-20(11-14(13)21)15(22)4-3-12-2-1-9-23-12/h1-2,9,13-14,21H,3-8,10-11H2/t13-,14-/m1/s1
InChIKeyBERBZHQWFKNNLH-ZIAGYGMSSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(2-thienyl)butanoyl]pyrrolidin-3-yl}methanol
CID 72914056
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CID 70749188
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-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 60211629
1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 97979106
1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 97979107
N-(2-hydroxyethyl)-4-thiophen-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 103857513
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 110108495) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is BERBZHQWFKNNLH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c17-16(18)5-7-19(8-6-16)13-10-20(11-14(13)21)15(22)4-3-12-2-1-9-23-12/h1-2,9,13-14,21H,3-8,10-11H2/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 344.43 g/mol, XLogP of 1.98, 4 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]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110108495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).