[(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone

C16H20N4O2 — CID 164635727

IUPAC[(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccccc2-n2ccnn2)CC[C@@H]1O
InChIInChI=1S/C16H20N4O2/c1-16(2)11-19(9-7-14(16)21)15(22)12-5-3-4-6-13(12)20-10-8-17-18-20/h3-6,8,10,14,21H,7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyUSRROQNRHFLPIR-AWEZNQCLSA-N
MW300.36 g/mol
LogP1.50
Rot. Bonds2

About [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone

[(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone (PubChem CID 164635727) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone
PubChem CID164635727
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccccc2-n2ccnn2)CC[C@@H]1O
InChIInChI=1S/C16H20N4O2/c1-16(2)11-19(9-7-14(16)21)15(22)12-5-3-4-6-13(12)20-10-8-17-18-20/h3-6,8,10,14,21H,7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyUSRROQNRHFLPIR-AWEZNQCLSA-N
XLogP1.50
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone (CID 164635727) is [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone is CC1(C)CN(C(=O)c2ccccc2-n2ccnn2)CC[C@@H]1O.
What is the InChIKey of [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone?
The InChIKey is USRROQNRHFLPIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-16(2)11-19(9-7-14(16)21)15(22)12-5-3-4-6-13(12)20-10-8-17-18-20/h3-6,8,10,14,21H,7,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone?
[(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone has a molecular weight of 300.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[2-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 164635727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).