4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid

C32H33F2NO6S — CID 54320445

IUPAC4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
SMILESCS(=O)c1ccc(OCCCN2CCC(C(OC(=O)C=CC(=O)O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H33F2NO6S/c1-42(39)29-13-11-28(12-14-29)40-22-2-19-35-20-17-25(18-21-35)32(23-3-7-26(33)8-4-23,24-5-9-27(34)10-6-24)41-31(38)16-15-30(36)37/h3-16,25H,2,17-22H2,1H3,(H,36,37)
InChIKeySRGKRZVDYBEWJF-UHFFFAOYSA-N
MW597.68 g/mol
LogP5.31
Rot. Bonds12

About 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid

4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid (PubChem CID 54320445) has the molecular formula C32H33F2NO6S and a molecular weight of 597.68 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
PubChem CID54320445
Molecular FormulaC32H33F2NO6S
Molecular Weight597.68 g/mol
Exact Mass597.20
IUPAC Name4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
SMILESCS(=O)c1ccc(OCCCN2CCC(C(OC(=O)C=CC(=O)O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H33F2NO6S/c1-42(39)29-13-11-28(12-14-29)40-22-2-19-35-20-17-25(18-21-35)32(23-3-7-26(33)8-4-23,24-5-9-27(34)10-6-24)41-31(38)16-15-30(36)37/h3-16,25H,2,17-22H2,1H3,(H,36,37)
InChIKeySRGKRZVDYBEWJF-UHFFFAOYSA-N
XLogP5.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
CID 88615259
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
CID 70392622
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 14407100
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
3-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217888
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70198604

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid (CID 54320445) is 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid is CS(=O)c1ccc(OCCCN2CCC(C(OC(=O)C=CC(=O)O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
The InChIKey is SRGKRZVDYBEWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2NO6S/c1-42(39)29-13-11-28(12-14-29)40-22-2-19-35-20-17-25(18-21-35)32(23-3-7-26(33)8-4-23,24-5-9-27(34)10-6-24)41-31(38)16-15-30(36)37/h3-16,25H,2,17-22H2,1H3,(H,36,37).
What are the key properties of 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid has a molecular weight of 597.68 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54320445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).