3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C22H27FN2O3 — CID 11632441

IUPAC3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)cc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-3-4-5-14-24-22(28)25(2)20-15-18(11-12-19(20)23)17-9-6-16(7-10-17)8-13-21(26)27/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyRYMSANMZYUHFCD-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.85
Rot. Bonds9

About 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11632441) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11632441
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)cc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-3-4-5-14-24-22(28)25(2)20-15-18(11-12-19(20)23)17-9-6-16(7-10-17)8-13-21(26)27/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyRYMSANMZYUHFCD-UHFFFAOYSA-N
XLogP4.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 11632441) is 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)cc2)ccc1F.
What is the InChIKey of 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is RYMSANMZYUHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-3-4-5-14-24-22(28)25(2)20-15-18(11-12-19(20)23)17-9-6-16(7-10-17)8-13-21(26)27/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 386.47 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11632441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).