[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C16H22F2N2O2S — CID 110098029

IUPAC[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c1-12-2-9-23-13(12)14(21)20-8-3-15(22,11-20)10-19-6-4-16(17,18)5-7-19/h2,9,22H,3-8,10-11H2,1H3
InChIKeyYMFHHLASZVUFAZ-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.36
Rot. Bonds3

About [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 110098029) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID110098029
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H22F2N2O2S/c1-12-2-9-23-13(12)14(21)20-8-3-15(22,11-20)10-19-6-4-16(17,18)5-7-19/h2,9,22H,3-8,10-11H2,1H3
InChIKeyYMFHHLASZVUFAZ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 110098029) is [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is YMFHHLASZVUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-12-2-9-23-13(12)14(21)20-8-3-15(22,11-20)10-19-6-4-16(17,18)5-7-19/h2,9,22H,3-8,10-11H2,1H3.
What are the key properties of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 344.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110098029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).