1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one

C29H33FN2O2 — CID 58190132

IUPAC1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(CN4CCCCC4)c3)nc2)cc1
InChIInChI=1S/C29H33FN2O2/c1-2-34-29-12-8-24(9-13-29)25-7-10-27(31-20-25)19-28(33)11-6-22-16-23(18-26(30)17-22)21-32-14-4-3-5-15-32/h7-10,12-13,16-18,20H,2-6,11,14-15,19,21H2,1H3
InChIKeyAEPOYZQHKGKBFZ-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.02
Rot. Bonds10

About 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one

1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one (PubChem CID 58190132) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one
PubChem CID58190132
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(CN4CCCCC4)c3)nc2)cc1
InChIInChI=1S/C29H33FN2O2/c1-2-34-29-12-8-24(9-13-29)25-7-10-27(31-20-25)19-28(33)11-6-22-16-23(18-26(30)17-22)21-32-14-4-3-5-15-32/h7-10,12-13,16-18,20H,2-6,11,14-15,19,21H2,1H3
InChIKeyAEPOYZQHKGKBFZ-UHFFFAOYSA-N
XLogP6.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)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

Bisacodyl
CID 2391
Tirbanibulin
CID 23635314
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one?
The IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one (CID 58190132) is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one.
What is the SMILES notation for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one?
The canonical SMILES for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(CN4CCCCC4)c3)nc2)cc1.
What is the InChIKey of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one?
The InChIKey is AEPOYZQHKGKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-2-34-29-12-8-24(9-13-29)25-7-10-27(31-20-25)19-28(33)11-6-22-16-23(18-26(30)17-22)21-32-14-4-3-5-15-32/h7-10,12-13,16-18,20H,2-6,11,14-15,19,21H2,1H3.
What are the key properties of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one?
1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one has a molecular weight of 460.59 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]butan-2-one is sourced from PubChem (CID 58190132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).