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

C36H45FN2O8 — CID 68502927

IUPAC3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
SMILESCOCCCC(=O)CNc1ccc(F)cc1COC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C36H45FN2O8/c1-43-18-5-8-30(40)22-38-33-15-12-29(37)21-28(33)25-47-35-23-39(36(41)42)17-16-32(35)26-10-13-31(14-11-26)46-20-6-19-45-24-27-7-3-4-9-34(27)44-2/h3-4,7,9-15,21,32,35,38H,5-6,8,16-20,22-25H2,1-2H3,(H,41,42)
InChIKeyWHDQMSJVBYEBKU-UHFFFAOYSA-N
MW652.76 g/mol
LogP6.28
Rot. Bonds19

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

3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68502927) has the molecular formula C36H45FN2O8 and a molecular weight of 652.76 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
PubChem CID68502927
Molecular FormulaC36H45FN2O8
Molecular Weight652.76 g/mol
Exact Mass652.32
IUPAC Name3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
SMILESCOCCCC(=O)CNc1ccc(F)cc1COC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C36H45FN2O8/c1-43-18-5-8-30(40)22-38-33-15-12-29(37)21-28(33)25-47-35-23-39(36(41)42)17-16-32(35)26-10-13-31(14-11-26)46-20-6-19-45-24-27-7-3-4-9-34(27)44-2/h3-4,7,9-15,21,32,35,38H,5-6,8,16-20,22-25H2,1-2H3,(H,41,42)
InChIKeyWHDQMSJVBYEBKU-UHFFFAOYSA-N
XLogP6.28
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68502927) is 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COCCCC(=O)CNc1ccc(F)cc1COC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is WHDQMSJVBYEBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN2O8/c1-43-18-5-8-30(40)22-38-33-15-12-29(37)21-28(33)25-47-35-23-39(36(41)42)17-16-32(35)26-10-13-31(14-11-26)46-20-6-19-45-24-27-7-3-4-9-34(27)44-2/h3-4,7,9-15,21,32,35,38H,5-6,8,16-20,22-25H2,1-2H3,(H,41,42).
What are the key properties of 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 652.76 g/mol, XLogP of 6.28, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68502927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).