2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide

C23H24F2N4O2 — CID 11618745

IUPAC2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide
SMILESO=C(CN1CCC(Nc2cc(F)c(F)cc2CO)CC1)Nc1ccc2ncccc2c1
InChIInChI=1S/C23H24F2N4O2/c24-19-11-16(14-30)22(12-20(19)25)27-17-5-8-29(9-6-17)13-23(31)28-18-3-4-21-15(10-18)2-1-7-26-21/h1-4,7,10-12,17,27,30H,5-6,8-9,13-14H2,(H,28,31)
InChIKeyJDBSWITYPLKUJC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide

2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide (PubChem CID 11618745) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide.

Molecular Properties

Compound Name2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide
PubChem CID11618745
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide
SMILESO=C(CN1CCC(Nc2cc(F)c(F)cc2CO)CC1)Nc1ccc2ncccc2c1
InChIInChI=1S/C23H24F2N4O2/c24-19-11-16(14-30)22(12-20(19)25)27-17-5-8-29(9-6-17)13-23(31)28-18-3-4-21-15(10-18)2-1-7-26-21/h1-4,7,10-12,17,27,30H,5-6,8-9,13-14H2,(H,28,31)
InChIKeyJDBSWITYPLKUJC-UHFFFAOYSA-N
XLogP3.52
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide?
The IUPAC name of 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide (CID 11618745) is 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide.
What is the SMILES notation for 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide?
The canonical SMILES for 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide is O=C(CN1CCC(Nc2cc(F)c(F)cc2CO)CC1)Nc1ccc2ncccc2c1.
What is the InChIKey of 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide?
The InChIKey is JDBSWITYPLKUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c24-19-11-16(14-30)22(12-20(19)25)27-17-5-8-29(9-6-17)13-23(31)28-18-3-4-21-15(10-18)2-1-7-26-21/h1-4,7,10-12,17,27,30H,5-6,8-9,13-14H2,(H,28,31).
What are the key properties of 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide?
2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide has a molecular weight of 426.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-6-ylacetamide is sourced from PubChem (CID 11618745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).