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

C12H19FN4O2 — CID 162281854

IUPAC[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](OC(C)C)[C@H](F)C2)n[nH]1
InChIInChI=1S/C12H19FN4O2/c1-7(2)19-10-4-5-17(6-9(10)13)12(18)11-14-8(3)15-16-11/h7,9-10H,4-6H2,1-3H3,(H,14,15,16)/t9-,10+/m1/s1
InChIKeyGALWKJWCEUNSAN-ZJUUUORDSA-N
MW270.31 g/mol
LogP1.09
Rot. Bonds3

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

[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 162281854) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID162281854
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](OC(C)C)[C@H](F)C2)n[nH]1
InChIInChI=1S/C12H19FN4O2/c1-7(2)19-10-4-5-17(6-9(10)13)12(18)11-14-8(3)15-16-11/h7,9-10H,4-6H2,1-3H3,(H,14,15,16)/t9-,10+/m1/s1
InChIKeyGALWKJWCEUNSAN-ZJUUUORDSA-N
XLogP1.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 162281854) is [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CC[C@H](OC(C)C)[C@H](F)C2)n[nH]1.
What is the InChIKey of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is GALWKJWCEUNSAN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-7(2)19-10-4-5-17(6-9(10)13)12(18)11-14-8(3)15-16-11/h7,9-10H,4-6H2,1-3H3,(H,14,15,16)/t9-,10+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 270.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 162281854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).