3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid

C28H37F3N2O4 — CID 11511976

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCCCC(F)(F)F)c1
InChIInChI=1S/C28H37F3N2O4/c1-3-4-5-6-7-17-32-27(36)33(2)23-11-8-10-22(20-23)24-14-12-21(13-15-26(34)35)19-25(24)37-18-9-16-28(29,30)31/h8,10-12,14,19-20H,3-7,9,13,15-18H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyQMVSRTKZFHWNFT-UHFFFAOYSA-N
MW522.61 g/mol
LogP7.21
Rot. Bonds15

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid (PubChem CID 11511976) has the molecular formula C28H37F3N2O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
PubChem CID11511976
Molecular FormulaC28H37F3N2O4
Molecular Weight522.61 g/mol
Exact Mass522.27
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCCCC(F)(F)F)c1
InChIInChI=1S/C28H37F3N2O4/c1-3-4-5-6-7-17-32-27(36)33(2)23-11-8-10-22(20-23)24-14-12-21(13-15-26(34)35)19-25(24)37-18-9-16-28(29,30)31/h8,10-12,14,19-20H,3-7,9,13,15-18H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyQMVSRTKZFHWNFT-UHFFFAOYSA-N
XLogP7.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 57.21
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-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid (CID 11511976) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCCCC(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The InChIKey is QMVSRTKZFHWNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O4/c1-3-4-5-6-7-17-32-27(36)33(2)23-11-8-10-22(20-23)24-14-12-21(13-15-26(34)35)19-25(24)37-18-9-16-28(29,30)31/h8,10-12,14,19-20H,3-7,9,13,15-18H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid has a molecular weight of 522.61 g/mol, XLogP of 7.21, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 11511976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).