3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid

C23H28F3N3O3 — CID 11676785

IUPAC3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2C(F)(F)F)n1
InChIInChI=1S/C23H28F3N3O3/c1-3-4-5-6-14-27-22(32)29(2)20-9-7-8-19(28-20)17-12-10-16(11-13-21(30)31)15-18(17)23(24,25)26/h7-10,12,15H,3-6,11,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyYFPIIEATWCEJSY-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.51
Rot. Bonds10

About 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid

3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11676785) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11676785
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2C(F)(F)F)n1
InChIInChI=1S/C23H28F3N3O3/c1-3-4-5-6-14-27-22(32)29(2)20-9-7-8-19(28-20)17-12-10-16(11-13-21(30)31)15-18(17)23(24,25)26/h7-10,12,15H,3-6,11,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyYFPIIEATWCEJSY-UHFFFAOYSA-N
XLogP5.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid (CID 11676785) is 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid is CCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is YFPIIEATWCEJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-3-4-5-6-14-27-22(32)29(2)20-9-7-8-19(28-20)17-12-10-16(11-13-21(30)31)15-18(17)23(24,25)26/h7-10,12,15H,3-6,11,13-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 451.49 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[hexylcarbamoyl(methyl)amino]-2-pyridinyl]-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11676785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).