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

C12H18F2N4O2 — CID 129256189

IUPAC[(4S)-3,3-difluoro-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)CC1(F)F
InChIInChI=1S/C12H18F2N4O2/c1-11(2,3)20-8-4-5-18(6-12(8,13)14)10(19)9-15-7-16-17-9/h7-8H,4-6H2,1-3H3,(H,15,16,17)/t8-/m0/s1
InChIKeyXCFHYMRIMGKDBT-QMMMGPOBSA-N
MW288.30 g/mol
LogP1.47
Rot. Bonds2

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

[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 129256189) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID129256189
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name[(4S)-3,3-difluoro-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)CC1(F)F
InChIInChI=1S/C12H18F2N4O2/c1-11(2,3)20-8-4-5-18(6-12(8,13)14)10(19)9-15-7-16-17-9/h7-8H,4-6H2,1-3H3,(H,15,16,17)/t8-/m0/s1
InChIKeyXCFHYMRIMGKDBT-QMMMGPOBSA-N
XLogP1.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 129256189) is [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(4S)-3,3-difluoro-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)CC1(F)F.
What is the InChIKey of [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is XCFHYMRIMGKDBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-11(2,3)20-8-4-5-18(6-12(8,13)14)10(19)9-15-7-16-17-9/h7-8H,4-6H2,1-3H3,(H,15,16,17)/t8-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 288.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 129256189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).