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

C13H21FN4O2 — CID 129256175

IUPAC[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](OC(C)(C)C)[C@H](F)C2)n[nH]1
InChIInChI=1S/C13H21FN4O2/c1-8-15-11(17-16-8)12(19)18-6-5-10(9(14)7-18)20-13(2,3)4/h9-10H,5-7H2,1-4H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyTXMJYWKOQPTASL-ZJUUUORDSA-N
MW284.34 g/mol
LogP1.48
Rot. Bonds2

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

[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 129256175) has the molecular formula C13H21FN4O2 and a molecular weight of 284.34 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID129256175
Molecular FormulaC13H21FN4O2
Molecular Weight284.34 g/mol
Exact Mass284.16
IUPAC Name[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](OC(C)(C)C)[C@H](F)C2)n[nH]1
InChIInChI=1S/C13H21FN4O2/c1-8-15-11(17-16-8)12(19)18-6-5-10(9(14)7-18)20-13(2,3)4/h9-10H,5-7H2,1-4H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyTXMJYWKOQPTASL-ZJUUUORDSA-N
XLogP1.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.48
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-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 129256175) is [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CC[C@H](OC(C)(C)C)[C@H](F)C2)n[nH]1.
What is the InChIKey of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is TXMJYWKOQPTASL-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-8-15-11(17-16-8)12(19)18-6-5-10(9(14)7-18)20-13(2,3)4/h9-10H,5-7H2,1-4H3,(H,15,16,17)/t9-,10+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 284.34 g/mol, XLogP of 1.48, 2 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-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 129256175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).