N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide

C31H38FN3O3 — CID 11591695

IUPACN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide
SMILESCC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cn2)c1
InChIInChI=1S/C31H38FN3O3/c1-23(2)22-38-30-17-24(16-27(32)18-30)20-34-31(36)19-28-9-6-26(21-33-28)25-7-10-29(11-8-25)37-15-14-35-12-4-3-5-13-35/h6-11,16-18,21,23H,3-5,12-15,19-20,22H2,1-2H3,(H,34,36)
InChIKeyYNCRGAIVGXUBJW-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.65
Rot. Bonds12

About N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide

N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide (PubChem CID 11591695) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide
PubChem CID11591695
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC NameN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide
SMILESCC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cn2)c1
InChIInChI=1S/C31H38FN3O3/c1-23(2)22-38-30-17-24(16-27(32)18-30)20-34-31(36)19-28-9-6-26(21-33-28)25-7-10-29(11-8-25)37-15-14-35-12-4-3-5-13-35/h6-11,16-18,21,23H,3-5,12-15,19-20,22H2,1-2H3,(H,34,36)
InChIKeyYNCRGAIVGXUBJW-UHFFFAOYSA-N
XLogP5.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide (CID 11591695) is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide is CC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cn2)c1.
What is the InChIKey of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide?
The InChIKey is YNCRGAIVGXUBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-23(2)22-38-30-17-24(16-27(32)18-30)20-34-31(36)19-28-9-6-26(21-33-28)25-7-10-29(11-8-25)37-15-14-35-12-4-3-5-13-35/h6-11,16-18,21,23H,3-5,12-15,19-20,22H2,1-2H3,(H,34,36).
What are the key properties of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide?
N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide has a molecular weight of 519.66 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 11591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).