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

C23H27F3N2O3 — CID 11647773

IUPAC3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2O3/c1-3-4-5-13-27-22(31)28(2)18-8-6-7-17(15-18)19-11-9-16(10-12-21(29)30)14-20(19)23(24,25)26/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyBZDDAAMDMATMKE-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.73
Rot. Bonds9

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

3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11647773) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11647773
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2O3/c1-3-4-5-13-27-22(31)28(2)18-8-6-7-17(15-18)19-11-9-16(10-12-21(29)30)14-20(19)23(24,25)26/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyBZDDAAMDMATMKE-UHFFFAOYSA-N
XLogP5.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.73
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-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid (CID 11647773) is 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is BZDDAAMDMATMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-3-4-5-13-27-22(31)28(2)18-8-6-7-17(15-18)19-11-9-16(10-12-21(29)30)14-20(19)23(24,25)26/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 436.47 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11647773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).