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

C14H19F2N3O2S — CID 110097977

IUPAC[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C14H19F2N3O2S/c15-14(16)2-4-18(5-3-14)8-13(21)1-6-19(9-13)12(20)11-7-22-10-17-11/h7,10,21H,1-6,8-9H2
InChIKeyOVQUPDGZHBOWRU-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.45
Rot. Bonds3

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

[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 110097977) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID110097977
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C14H19F2N3O2S/c15-14(16)2-4-18(5-3-14)8-13(21)1-6-19(9-13)12(20)11-7-22-10-17-11/h7,10,21H,1-6,8-9H2
InChIKeyOVQUPDGZHBOWRU-UHFFFAOYSA-N
XLogP1.45
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 110097977) is [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is OVQUPDGZHBOWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c15-14(16)2-4-18(5-3-14)8-13(21)1-6-19(9-13)12(20)11-7-22-10-17-11/h7,10,21H,1-6,8-9H2.
What are the key properties of [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 110097977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).