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

C33H41FN2O3 — CID 58190143

IUPAC1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)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(CN2CCCCC2)c1
InChIInChI=1S/C33H41FN2O3/c1-4-38-31-12-13-33(27(18-31)22-36-14-6-5-7-15-36)26-9-10-29(35-21-26)20-30(37)11-8-25-16-28(34)19-32(17-25)39-23-24(2)3/h9-10,12-13,16-19,21,24H,4-8,11,14-15,20,22-23H2,1-3H3
InChIKeyXXFCXJNOHQEPRQ-UHFFFAOYSA-N
MW532.70 g/mol
LogP7.05
Rot. Bonds13

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

1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 58190143) has the molecular formula C33H41FN2O3 and a molecular weight of 532.70 g/mol. Its IUPAC name is 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
PubChem CID58190143
Molecular FormulaC33H41FN2O3
Molecular Weight532.70 g/mol
Exact Mass532.31
IUPAC Name1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)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(CN2CCCCC2)c1
InChIInChI=1S/C33H41FN2O3/c1-4-38-31-12-13-33(27(18-31)22-36-14-6-5-7-15-36)26-9-10-29(35-21-26)20-30(37)11-8-25-16-28(34)19-32(17-25)39-23-24(2)3/h9-10,12-13,16-19,21,24H,4-8,11,14-15,20,22-23H2,1-3H3
InChIKeyXXFCXJNOHQEPRQ-UHFFFAOYSA-N
XLogP7.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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
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
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
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
ethyl 1-(methylnitroso)-3-phenyl-6-(pyridin-2-ylmethoxy)-1H-indene-2-carboxylate
CID 11690159

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The IUPAC name of 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (CID 58190143) is 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The canonical SMILES for 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)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(CN2CCCCC2)c1.
What is the InChIKey of 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The InChIKey is XXFCXJNOHQEPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O3/c1-4-38-31-12-13-33(27(18-31)22-36-14-6-5-7-15-36)26-9-10-29(35-21-26)20-30(37)11-8-25-16-28(34)19-32(17-25)39-23-24(2)3/h9-10,12-13,16-19,21,24H,4-8,11,14-15,20,22-23H2,1-3H3.
What are the key properties of 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 532.70 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-ethoxy-2-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).