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

C32H39FN2O3 — CID 58190166

IUPAC4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one
SMILESCC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(OCC4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C32H39FN2O3/c1-23(2)21-37-32-17-25(16-28(33)18-32)4-9-30(36)19-29-8-5-27(20-34-29)26-6-10-31(11-7-26)38-22-24-12-14-35(3)15-13-24/h5-8,10-11,16-18,20,23-24H,4,9,12-15,19,21-22H2,1-3H3
InChIKeyVTBPYDZYBRUVAR-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.39
Rot. Bonds12

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

4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one (PubChem CID 58190166) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one
PubChem CID58190166
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one
SMILESCC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(OCC4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C32H39FN2O3/c1-23(2)21-37-32-17-25(16-28(33)18-32)4-9-30(36)19-29-8-5-27(20-34-29)26-6-10-31(11-7-26)38-22-24-12-14-35(3)15-13-24/h5-8,10-11,16-18,20,23-24H,4,9,12-15,19,21-22H2,1-3H3
InChIKeyVTBPYDZYBRUVAR-UHFFFAOYSA-N
XLogP6.39
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
(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
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
ethyl 1-(methylnitroso)-3-phenyl-6-[2-(pyridin-2-yl)ethoxy]-1H-indene-2-carboxylate
CID 11553704
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one?
The IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one (CID 58190166) is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one is CC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(OCC4CCN(C)CC4)cc3)cn2)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one?
The InChIKey is VTBPYDZYBRUVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-23(2)21-37-32-17-25(16-28(33)18-32)4-9-30(36)19-29-8-5-27(20-34-29)26-6-10-31(11-7-26)38-22-24-12-14-35(3)15-13-24/h5-8,10-11,16-18,20,23-24H,4,9,12-15,19,21-22H2,1-3H3.
What are the key properties of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one?
4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one has a molecular weight of 518.67 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).