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

C10H16F2N4O2 — CID 145336309

IUPAC[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane
SMILESCC.O=C(c1ncn[nH]1)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C8H10F2N4O2.C2H6/c9-8(10)3-14(2-1-5(8)15)7(16)6-11-4-12-13-6;1-2/h4-5,15H,1-3H2,(H,11,12,13);1-2H3/t5-;/m0./s1
InChIKeyXKDKYKACCVXHIO-JEDNCBNOSA-N
MW262.26 g/mol
LogP0.67
Rot. Bonds1

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

[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane (PubChem CID 145336309) has the molecular formula C10H16F2N4O2 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane
PubChem CID145336309
Molecular FormulaC10H16F2N4O2
Molecular Weight262.26 g/mol
Exact Mass262.12
IUPAC Name[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane
SMILESCC.O=C(c1ncn[nH]1)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C8H10F2N4O2.C2H6/c9-8(10)3-14(2-1-5(8)15)7(16)6-11-4-12-13-6;1-2/h4-5,15H,1-3H2,(H,11,12,13);1-2H3/t5-;/m0./s1
InChIKeyXKDKYKACCVXHIO-JEDNCBNOSA-N
XLogP0.67
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.67
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;ethane?
The IUPAC name of [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane (CID 145336309) is [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane.
What is the SMILES notation for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane?
The canonical SMILES for [(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane is CC.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;ethane?
The InChIKey is XKDKYKACCVXHIO-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H10F2N4O2.C2H6/c9-8(10)3-14(2-1-5(8)15)7(16)6-11-4-12-13-6;1-2/h4-5,15H,1-3H2,(H,11,12,13);1-2H3/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;ethane?
[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone;ethane has a molecular weight of 262.26 g/mol, XLogP of 0.67, 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;ethane is sourced from PubChem (CID 145336309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).