[(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol

C21H21F2N3O — CID 95394299

IUPAC[(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
SMILESOC[C@]1(Cc2ccc(F)cc2F)CCCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C21H21F2N3O/c22-16-7-6-15(17(23)10-16)11-21(14-27)8-3-9-26(13-21)20-12-24-18-4-1-2-5-19(18)25-20/h1-2,4-7,10,12,27H,3,8-9,11,13-14H2/t21-/m0/s1
InChIKeyYTEGNKLMVIYJNE-NRFANRHFSA-N
MW369.42 g/mol
LogP3.73
Rot. Bonds4

About [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol

[(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol (PubChem CID 95394299) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
PubChem CID95394299
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
SMILESOC[C@]1(Cc2ccc(F)cc2F)CCCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C21H21F2N3O/c22-16-7-6-15(17(23)10-16)11-21(14-27)8-3-9-26(13-21)20-12-24-18-4-1-2-5-19(18)25-20/h1-2,4-7,10,12,27H,3,8-9,11,13-14H2/t21-/m0/s1
InChIKeyYTEGNKLMVIYJNE-NRFANRHFSA-N
XLogP3.73
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol (CID 95394299) is [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol is OC[C@]1(Cc2ccc(F)cc2F)CCCN(c2cnc3ccccc3n2)C1.
What is the InChIKey of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
The InChIKey is YTEGNKLMVIYJNE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21F2N3O/c22-16-7-6-15(17(23)10-16)11-21(14-27)8-3-9-26(13-21)20-12-24-18-4-1-2-5-19(18)25-20/h1-2,4-7,10,12,27H,3,8-9,11,13-14H2/t21-/m0/s1.
What are the key properties of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol has a molecular weight of 369.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol is sourced from PubChem (CID 95394299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).