1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one

C24H25F2N3O2 — CID 58349757

IUPAC1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one
SMILESO=C(Cc1cnc2ccccc2c1)CN1CCC(Nc2cc(F)c(F)cc2CO)CC1
InChIInChI=1S/C24H25F2N3O2/c25-21-11-18(15-30)24(12-22(21)26)28-19-5-7-29(8-6-19)14-20(31)10-16-9-17-3-1-2-4-23(17)27-13-16/h1-4,9,11-13,19,28,30H,5-8,10,14-15H2
InChIKeyAPJZYUAYGLYQMF-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.69
Rot. Bonds7

About 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one

1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one (PubChem CID 58349757) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one
PubChem CID58349757
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one
SMILESO=C(Cc1cnc2ccccc2c1)CN1CCC(Nc2cc(F)c(F)cc2CO)CC1
InChIInChI=1S/C24H25F2N3O2/c25-21-11-18(15-30)24(12-22(21)26)28-19-5-7-29(8-6-19)14-20(31)10-16-9-17-3-1-2-4-23(17)27-13-16/h1-4,9,11-13,19,28,30H,5-8,10,14-15H2
InChIKeyAPJZYUAYGLYQMF-UHFFFAOYSA-N
XLogP3.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one?
The IUPAC name of 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one (CID 58349757) is 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one.
What is the SMILES notation for 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one?
The canonical SMILES for 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one is O=C(Cc1cnc2ccccc2c1)CN1CCC(Nc2cc(F)c(F)cc2CO)CC1.
What is the InChIKey of 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one?
The InChIKey is APJZYUAYGLYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c25-21-11-18(15-30)24(12-22(21)26)28-19-5-7-29(8-6-19)14-20(31)10-16-9-17-3-1-2-4-23(17)27-13-16/h1-4,9,11-13,19,28,30H,5-8,10,14-15H2.
What are the key properties of 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one?
1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one has a molecular weight of 425.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-3-ylpropan-2-one is sourced from PubChem (CID 58349757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).