1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone

C15H23F2N5O3 — CID 110109032

IUPAC1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone
SMILESO=C(Cn1cc(CO)nn1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H23F2N5O3/c16-15(17)2-4-20(5-3-15)10-14(25)1-6-21(11-14)13(24)8-22-7-12(9-23)18-19-22/h7,23,25H,1-6,8-11H2
InChIKeyIEVUKSCTKBAOEA-UHFFFAOYSA-N
MW359.38 g/mol
LogP-0.54
Rot. Bonds5

About 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone

1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone (PubChem CID 110109032) has the molecular formula C15H23F2N5O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone
PubChem CID110109032
Molecular FormulaC15H23F2N5O3
Molecular Weight359.38 g/mol
Exact Mass359.18
IUPAC Name1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone
SMILESO=C(Cn1cc(CO)nn1)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H23F2N5O3/c16-15(17)2-4-20(5-3-15)10-14(25)1-6-21(11-14)13(24)8-22-7-12(9-23)18-19-22/h7,23,25H,1-6,8-11H2
InChIKeyIEVUKSCTKBAOEA-UHFFFAOYSA-N
XLogP-0.54
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone?
The IUPAC name of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone (CID 110109032) is 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone is O=C(Cn1cc(CO)nn1)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-[4-(hydroxymethyl)triazol-1-yl]ethanone?
The InChIKey is IEVUKSCTKBAOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5O3/c16-15(17)2-4-20(5-3-15)10-14(25)1-6-21(11-14)13(24)8-22-7-12(9-23)18-19-22/h7,23,25H,1-6,8-11H2.
What are the key properties of 1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone?
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-[4-(hydroxymethyl)triazol-1-yl]ethanone has a molecular weight of 359.38 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(hydroxymethyl)triazol-1-yl]ethanone is sourced from PubChem (CID 110109032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).