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

C12H19FN4O2 — CID 129256194

IUPAC[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(C)(C)O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-9-4-5-17(6-8(9)13)11(18)10-14-7-15-16-10/h7-9H,4-6H2,1-3H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyKPFWSCZSNGKPJE-BDAKNGLRSA-N
MW270.31 g/mol
LogP1.17
Rot. Bonds2

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

[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 129256194) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID129256194
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(C)(C)O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-9-4-5-17(6-8(9)13)11(18)10-14-7-15-16-10/h7-9H,4-6H2,1-3H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyKPFWSCZSNGKPJE-BDAKNGLRSA-N
XLogP1.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129256182
(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
CID 129256187
[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 129256189
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 129260771
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129260774
[(3R,4S)-4-ethoxy-3-fluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 129260882
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129260946
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 129261091
(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
CID 129261169
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129268432
[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 129270614

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 129256194) is [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CC(C)(C)O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.
What is the InChIKey of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is KPFWSCZSNGKPJE-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-12(2,3)19-9-4-5-17(6-8(9)13)11(18)10-14-7-15-16-10/h7-9H,4-6H2,1-3H3,(H,14,15,16)/t8-,9+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 270.31 g/mol, XLogP of 1.17, 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]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 129256194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).