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

C16H22F2N2O2S — CID 110109005

IUPAC1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-16(18)3-5-19(6-4-16)11-15(22)2-7-20(12-15)14(21)9-13-1-8-23-10-13/h1,8,10,22H,2-7,9,11-12H2
InChIKeyMUANDQNLNHRFJB-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-3-ylethanone

1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 110109005) 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-3-ylethanone.

Molecular Properties

Compound Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID110109005
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-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-16(18)3-5-19(6-4-16)11-15(22)2-7-20(12-15)14(21)9-13-1-8-23-10-13/h1,8,10,22H,2-7,9,11-12H2
InChIKeyMUANDQNLNHRFJB-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

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Related Compounds

1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110108994
[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124989633
1-[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 124999041
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 124990450
[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108998
3-(3-fluoroanilino)-N-methyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxamide
CID 155873216
(E)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 124942060
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 125008823
1-[9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone
CID 118739157
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone
CID 110109032
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 124956840

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 110109005) is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)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-3-ylethanone?
The InChIKey is MUANDQNLNHRFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c17-16(18)3-5-19(6-4-16)11-15(22)2-7-20(12-15)14(21)9-13-1-8-23-10-13/h1,8,10,22H,2-7,9,11-12H2.
What are the key properties of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-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-3-ylethanone is sourced from PubChem (CID 110109005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).