3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C35H43FN2O8 — CID 68503578

IUPAC3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
SMILESCOCCCC(=O)Nc1ccc(F)cc1COC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C35H43FN2O8/c1-42-18-5-9-34(39)37-31-15-12-28(36)21-27(31)24-46-33-22-38(35(40)41)17-16-30(33)25-10-13-29(14-11-25)45-20-6-19-44-23-26-7-3-4-8-32(26)43-2/h3-4,7-8,10-15,21,30,33H,5-6,9,16-20,22-24H2,1-2H3,(H,37,39)(H,40,41)
InChIKeyMRQWFOOIUYJUSP-UHFFFAOYSA-N
MW638.73 g/mol
LogP6.24
Rot. Bonds17

About 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68503578) has the molecular formula C35H43FN2O8 and a molecular weight of 638.73 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
PubChem CID68503578
Molecular FormulaC35H43FN2O8
Molecular Weight638.73 g/mol
Exact Mass638.30
IUPAC Name3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
SMILESCOCCCC(=O)Nc1ccc(F)cc1COC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C35H43FN2O8/c1-42-18-5-9-34(39)37-31-15-12-28(36)21-27(31)24-46-33-22-38(35(40)41)17-16-30(33)25-10-13-29(14-11-25)45-20-6-19-44-23-26-7-3-4-8-32(26)43-2/h3-4,7-8,10-15,21,30,33H,5-6,9,16-20,22-24H2,1-2H3,(H,37,39)(H,40,41)
InChIKeyMRQWFOOIUYJUSP-UHFFFAOYSA-N
XLogP6.24
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68503578) is 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COCCCC(=O)Nc1ccc(F)cc1COC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is MRQWFOOIUYJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O8/c1-42-18-5-9-34(39)37-31-15-12-28(36)21-27(31)24-46-33-22-38(35(40)41)17-16-30(33)25-10-13-29(14-11-25)45-20-6-19-44-23-26-7-3-4-8-32(26)43-2/h3-4,7-8,10-15,21,30,33H,5-6,9,16-20,22-24H2,1-2H3,(H,37,39)(H,40,41).
What are the key properties of 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 638.73 g/mol, XLogP of 6.24, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68503578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).