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

C13H20F2N4O2 — CID 129256182

IUPAC[(4S)-3,3-difluoro-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(F)(F)C2)n[nH]1
InChIInChI=1S/C13H20F2N4O2/c1-8-16-10(18-17-8)11(20)19-6-5-9(13(14,15)7-19)21-12(2,3)4/h9H,5-7H2,1-4H3,(H,16,17,18)/t9-/m0/s1
InChIKeyVYLVYVKMMZLIAU-VIFPVBQESA-N
MW302.33 g/mol
LogP1.78
Rot. Bonds2

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

[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 129256182) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID129256182
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name[(4S)-3,3-difluoro-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(F)(F)C2)n[nH]1
InChIInChI=1S/C13H20F2N4O2/c1-8-16-10(18-17-8)11(20)19-6-5-9(13(14,15)7-19)21-12(2,3)4/h9H,5-7H2,1-4H3,(H,16,17,18)/t9-/m0/s1
InChIKeyVYLVYVKMMZLIAU-VIFPVBQESA-N
XLogP1.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.78
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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(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) is [(4S)-3,3-difluoro-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 [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(4S)-3,3-difluoro-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(F)(F)C2)n[nH]1.
What is the InChIKey of [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is VYLVYVKMMZLIAU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-8-16-10(18-17-8)11(20)19-6-5-9(13(14,15)7-19)21-12(2,3)4/h9H,5-7H2,1-4H3,(H,16,17,18)/t9-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 302.33 g/mol, XLogP of 1.78, 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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 129256182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).