1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol

C21H24F2N4O — CID 155717518

IUPAC1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESC/N=C/C(=C(/C)N)c1cccc(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H24F2N4O/c1-14(24)16(13-25-2)19-4-3-5-20(26-19)27-10-8-21(28,9-11-27)15-6-7-17(22)18(23)12-15/h3-7,12-13,28H,8-11,24H2,1-2H3/b16-14+,25-13+
InChIKeyACVWNRWCWPMTSR-KJYNUFFQSA-N
MW386.45 g/mol
LogP3.24
Rot. Bonds4

About 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol

1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol (PubChem CID 155717518) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol
PubChem CID155717518
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESC/N=C/C(=C(/C)N)c1cccc(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H24F2N4O/c1-14(24)16(13-25-2)19-4-3-5-20(26-19)27-10-8-21(28,9-11-27)15-6-7-17(22)18(23)12-15/h3-7,12-13,28H,8-11,24H2,1-2H3/b16-14+,25-13+
InChIKeyACVWNRWCWPMTSR-KJYNUFFQSA-N
XLogP3.24
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol (CID 155717518) is 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol is C/N=C/C(=C(/C)N)c1cccc(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The InChIKey is ACVWNRWCWPMTSR-KJYNUFFQSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-14(24)16(13-25-2)19-4-3-5-20(26-19)27-10-8-21(28,9-11-27)15-6-7-17(22)18(23)12-15/h3-7,12-13,28H,8-11,24H2,1-2H3/b16-14+,25-13+.
What are the key properties of 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol?
1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol has a molecular weight of 386.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-2-pyridinyl]-4-(3,4-difluorophenyl)piperidin-4-ol is sourced from PubChem (CID 155717518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).