[(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone

C14H14F2N4O2 — CID 90298361

IUPAC[(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](O)C1
InChIInChI=1S/C14H14F2N4O2/c15-14(16)4-6-19(9-12(14)21)13(22)10-2-1-3-11(8-10)20-7-5-17-18-20/h1-3,5,7-8,12,21H,4,6,9H2/t12-/m0/s1
InChIKeyZTLGZWUXDNMMPG-LBPRGKRZSA-N
MW308.29 g/mol
LogP1.11
Rot. Bonds2

About [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone

[(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone (PubChem CID 90298361) has the molecular formula C14H14F2N4O2 and a molecular weight of 308.29 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone
PubChem CID90298361
Molecular FormulaC14H14F2N4O2
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name[(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](O)C1
InChIInChI=1S/C14H14F2N4O2/c15-14(16)4-6-19(9-12(14)21)13(22)10-2-1-3-11(8-10)20-7-5-17-18-20/h1-3,5,7-8,12,21H,4,6,9H2/t12-/m0/s1
InChIKeyZTLGZWUXDNMMPG-LBPRGKRZSA-N
XLogP1.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone (CID 90298361) is [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](O)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
The InChIKey is ZTLGZWUXDNMMPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14F2N4O2/c15-14(16)4-6-19(9-12(14)21)13(22)10-2-1-3-11(8-10)20-7-5-17-18-20/h1-3,5,7-8,12,21H,4,6,9H2/t12-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
[(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone has a molecular weight of 308.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-hydroxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 90298361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).