1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone

C16H22F2N2O2S — CID 110097921

IUPAC1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-16(18)4-6-19(7-5-16)11-15(22)3-8-20(12-15)14(21)10-13-2-1-9-23-13/h1-2,9,22H,3-8,10-12H2
InChIKeyJEMAGBRZFNUXLV-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.99
Rot. Bonds4

About 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110097921) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID110097921
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-16(18)4-6-19(7-5-16)11-15(22)3-8-20(12-15)14(21)10-13-2-1-9-23-13/h1-2,9,22H,3-8,10-12H2
InChIKeyJEMAGBRZFNUXLV-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

3-(Pyrrolidin-1-ylmethyl)-1-[4-(2-thienyl)butanoyl]piperidin-3-ol
CID 70726337
N-[(3-hydroxypiperidin-3-yl)methyl]-2-(2-thienyl)acetamide
CID 77093360
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
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
CID 109884098
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 109884159
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 109884184
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 109884446
3-[(4,4-Difluoropiperidin-1-YL)methyl]-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-OL
CID 110098029
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-(5-methylthiophen-2-YL)ethanone
CID 110108481

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 110097921) is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is JEMAGBRZFNUXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c17-16(18)4-6-19(7-5-16)11-15(22)3-8-20(12-15)14(21)10-13-2-1-9-23-13/h1-2,9,22H,3-8,10-12H2.
What are the key properties of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 344.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-thiophen-2-ylethanone is sourced from PubChem (CID 110097921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).