[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C8H10F2N4O2 — CID 129270614

IUPAC[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C8H10F2N4O2/c9-8(10)3-14(2-1-5(8)15)7(16)6-11-4-12-13-6/h4-5,15H,1-3H2,(H,11,12,13)/t5-/m0/s1
InChIKeyMSUUYWYPPYKRDG-YFKPBYRVSA-N
MW232.19 g/mol
LogP-0.35
Rot. Bonds1

About [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 129270614) has the molecular formula C8H10F2N4O2 and a molecular weight of 232.19 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID129270614
Molecular FormulaC8H10F2N4O2
Molecular Weight232.19 g/mol
Exact Mass232.08
IUPAC Name[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C8H10F2N4O2/c9-8(10)3-14(2-1-5(8)15)7(16)6-11-4-12-13-6/h4-5,15H,1-3H2,(H,11,12,13)/t5-/m0/s1
InChIKeyMSUUYWYPPYKRDG-YFKPBYRVSA-N
XLogP-0.35
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 129270614) is [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)N1CC[C@H](O)C(F)(F)C1.
What is the InChIKey of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is MSUUYWYPPYKRDG-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F2N4O2/c9-8(10)3-14(2-1-5(8)15)7(16)6-11-4-12-13-6/h4-5,15H,1-3H2,(H,11,12,13)/t5-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 232.19 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 129270614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).