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

C9H13FN4O2 — CID 129268432

IUPAC[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](O)[C@H](F)C2)n[nH]1
InChIInChI=1S/C9H13FN4O2/c1-5-11-8(13-12-5)9(16)14-3-2-7(15)6(10)4-14/h6-7,15H,2-4H2,1H3,(H,11,12,13)/t6-,7+/m1/s1
InChIKeyVEUXMXFRMHJWKJ-RQJHMYQMSA-N
MW228.23 g/mol
LogP-0.34
Rot. Bonds1

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

[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 129268432) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID129268432
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](O)[C@H](F)C2)n[nH]1
InChIInChI=1S/C9H13FN4O2/c1-5-11-8(13-12-5)9(16)14-3-2-7(15)6(10)4-14/h6-7,15H,2-4H2,1H3,(H,11,12,13)/t6-,7+/m1/s1
InChIKeyVEUXMXFRMHJWKJ-RQJHMYQMSA-N
XLogP-0.34
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 129268432) is [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CC[C@H](O)[C@H](F)C2)n[nH]1.
What is the InChIKey of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is VEUXMXFRMHJWKJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-5-11-8(13-12-5)9(16)14-3-2-7(15)6(10)4-14/h6-7,15H,2-4H2,1H3,(H,11,12,13)/t6-,7+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 228.23 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 129268432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).