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

C30H35FN2O2 — CID 58190193

IUPAC4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one
SMILESCC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(N4CCCCC4)cc3)cn2)c1
InChIInChI=1S/C30H35FN2O2/c1-22(2)21-35-30-17-23(16-26(31)18-30)6-13-29(34)19-27-10-7-25(20-32-27)24-8-11-28(12-9-24)33-14-4-3-5-15-33/h7-12,16-18,20,22H,3-6,13-15,19,21H2,1-2H3
InChIKeyDPCWQFXRTBHVDB-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.66
Rot. Bonds10

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

4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one (PubChem CID 58190193) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one
PubChem CID58190193
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one
SMILESCC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(N4CCCCC4)cc3)cn2)c1
InChIInChI=1S/C30H35FN2O2/c1-22(2)21-35-30-17-23(16-26(31)18-30)6-13-29(34)19-27-10-7-25(20-32-27)24-8-11-28(12-9-24)33-14-4-3-5-15-33/h7-12,16-18,20,22H,3-6,13-15,19,21H2,1-2H3
InChIKeyDPCWQFXRTBHVDB-UHFFFAOYSA-N
XLogP6.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23635314
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4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
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3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
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(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
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
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
(1R,2R)-2-pyridin-2-yl-cyclopropanecarboxylic acid ((2S,3S)-2-amino-3-methyl-pentyl)-(4'-isopropoxy-biphenyl-4-yl)-amide
CID 51348672
2-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 72545081
3-(3-Methoxyphenyl)-1-(4-pyridin-4-ylphenyl)pyrrolidin-2-one
CID 118238848

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one (CID 58190193) is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one is CC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(N4CCCCC4)cc3)cn2)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one?
The InChIKey is DPCWQFXRTBHVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-22(2)21-35-30-17-23(16-26(31)18-30)6-13-29(34)19-27-10-7-25(20-32-27)24-8-11-28(12-9-24)33-14-4-3-5-15-33/h7-12,16-18,20,22H,3-6,13-15,19,21H2,1-2H3.
What are the key properties of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one?
4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one has a molecular weight of 474.62 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-(4-piperidin-1-ylphenyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).