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

C17H24F2N2O2S — CID 124980019

IUPAC1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C17H24F2N2O2S/c18-17(19)6-8-20(9-7-17)12-16(23)5-10-21(13-16)15(22)4-3-14-2-1-11-24-14/h1-2,11,23H,3-10,12-13H2/t16-/m0/s1
InChIKeyMFWYFCKVKOSSFH-INIZCTEOSA-N
MW358.45 g/mol
LogP2.38
Rot. Bonds5

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

1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 124980019) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID124980019
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C17H24F2N2O2S/c18-17(19)6-8-20(9-7-17)12-16(23)5-10-21(13-16)15(22)4-3-14-2-1-11-24-14/h1-2,11,23H,3-10,12-13H2/t16-/m0/s1
InChIKeyMFWYFCKVKOSSFH-INIZCTEOSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 124980019) is 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is MFWYFCKVKOSSFH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c18-17(19)6-8-20(9-7-17)12-16(23)5-10-21(13-16)15(22)4-3-14-2-1-11-24-14/h1-2,11,23H,3-10,12-13H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 358.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 124980019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).