2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide

C31H38FN3O4 — CID 11555609

IUPAC2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCOCC2)cc1
InChIInChI=1S/C31H38FN3O4/c1-4-38-27-8-5-24(6-9-27)29-10-7-26(34-30(29)20-35-11-13-37-14-12-35)18-31(36)33-19-23-15-25(32)17-28(16-23)39-21-22(2)3/h5-10,15-17,22H,4,11-14,18-21H2,1-3H3,(H,33,36)
InChIKeyIYKGZQGBEISRIL-UHFFFAOYSA-N
MW535.66 g/mol
LogP5.01
Rot. Bonds12

About 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide

2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide (PubChem CID 11555609) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
PubChem CID11555609
Molecular FormulaC31H38FN3O4
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCOCC2)cc1
InChIInChI=1S/C31H38FN3O4/c1-4-38-27-8-5-24(6-9-27)29-10-7-26(34-30(29)20-35-11-13-37-14-12-35)18-31(36)33-19-23-15-25(32)17-28(16-23)39-21-22(2)3/h5-10,15-17,22H,4,11-14,18-21H2,1-3H3,(H,33,36)
InChIKeyIYKGZQGBEISRIL-UHFFFAOYSA-N
XLogP5.01
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide (CID 11555609) is 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCOCC2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The InChIKey is IYKGZQGBEISRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-4-38-27-8-5-24(6-9-27)29-10-7-26(34-30(29)20-35-11-13-37-14-12-35)18-31(36)33-19-23-15-25(32)17-28(16-23)39-21-22(2)3/h5-10,15-17,22H,4,11-14,18-21H2,1-3H3,(H,33,36).
What are the key properties of 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide has a molecular weight of 535.66 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 11555609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).