1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

C34H43FN2O4 — CID 58190141

IUPAC1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2)c(OCC2CCN(C)CC2)c1
InChIInChI=1S/C34H43FN2O4/c1-5-39-31-10-11-33(34(20-31)41-23-25-12-14-37(4)15-13-25)27-7-8-29(36-21-27)19-30(38)9-6-26-16-28(35)18-32(17-26)40-22-24(2)3/h7-8,10-11,16-18,20-21,24-25H,5-6,9,12-15,19,22-23H2,1-4H3
InChIKeyYGCMGBXSJRZZEU-UHFFFAOYSA-N
MW562.73 g/mol
LogP6.79
Rot. Bonds14

About 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 58190141) has the molecular formula C34H43FN2O4 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
PubChem CID58190141
Molecular FormulaC34H43FN2O4
Molecular Weight562.73 g/mol
Exact Mass562.32
IUPAC Name1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2)c(OCC2CCN(C)CC2)c1
InChIInChI=1S/C34H43FN2O4/c1-5-39-31-10-11-33(34(20-31)41-23-25-12-14-37(4)15-13-25)27-7-8-29(36-21-27)19-30(38)9-6-26-16-28(35)18-32(17-26)40-22-24(2)3/h7-8,10-11,16-18,20-21,24-25H,5-6,9,12-15,19,22-23H2,1-4H3
InChIKeyYGCMGBXSJRZZEU-UHFFFAOYSA-N
XLogP6.79
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
6-(2,6-Dimethoxyphenyl)-1-((2-phenylpyridin-4-yl)methyl)piperidin-2-one
CID 69080156
3-[4-Methoxy-2-(2-phenylethoxy)phenyl]pyridine
CID 118735176
8-[5-(4-Fluorophenyl)pentan-2-yl]-5,5-dimethyl-10-prop-2-enoxychromeno[4,3-c]pyridine
CID 336153
7-((2,4-difluorobenzyl)oxy)-3-(pyridin-2-yl)-2H-chromen-2-one
CID 1277363
6-(2,6-Dimethoxyphenyl)-1-(2-fluoro-5-(pyridin-2-yl)benzyl)piperidin-2-one
CID 69082743
6-(2,6-Dimethoxyphenyl)-1-(4-fluoro-3-(pyridin-2-yl)benzyl)piperidin-2-one
CID 69083525
6-(2,6-Dimethoxyphenyl)-1-(2-fluoro-3-(pyridin-2-yl)benzyl)piperidin-2-one
CID 69084725
7-[(2,3,4,5,6-Pentafluorophenyl)methoxy]-3-pyridin-2-ylchromen-2-one
CID 1584771
7-[4-(4-Fluoro-phenyl)-1-methyl-butyl]-5-methoxy-10,10-dimethyl-3-pyridin-2-ylmethyl-2,3,4,10-tetrahydro-1H-9-oxa-3-aza-phenanthrene
CID 14983487
(E)-1-[2,4-dimethoxy-5-(1-methylpiperidin-4-yl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 44436931
2-[[3-Methoxy-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
CID 145986469

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The IUPAC name of 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (CID 58190141) is 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The canonical SMILES for 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2)c(OCC2CCN(C)CC2)c1.
What is the InChIKey of 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The InChIKey is YGCMGBXSJRZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O4/c1-5-39-31-10-11-33(34(20-31)41-23-25-12-14-37(4)15-13-25)27-7-8-29(36-21-27)19-30(38)9-6-26-16-28(35)18-32(17-26)40-22-24(2)3/h7-8,10-11,16-18,20-21,24-25H,5-6,9,12-15,19,22-23H2,1-4H3.
What are the key properties of 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 562.73 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-ethoxy-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).