3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid

C28H28F3NO4 — CID 67485213

IUPAC3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCCCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H28F3NO4/c29-28(30,31)24-13-9-21(10-14-24)22-11-15-25(16-12-22)36-19-3-1-2-4-20-5-7-23(8-6-20)27(35)32-18-17-26(33)34/h5-16H,1-4,17-19H2,(H,32,35)(H,33,34)
InChIKeyNOKDCRSZXKWWKB-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.37
Rot. Bonds12

About 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid

3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid (PubChem CID 67485213) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
PubChem CID67485213
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCCCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H28F3NO4/c29-28(30,31)24-13-9-21(10-14-24)22-11-15-25(16-12-22)36-19-3-1-2-4-20-5-7-23(8-6-20)27(35)32-18-17-26(33)34/h5-16H,1-4,17-19H2,(H,32,35)(H,33,34)
InChIKeyNOKDCRSZXKWWKB-UHFFFAOYSA-N
XLogP6.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.37
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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Related Compounds

3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
CID 67484209
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484767
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid (CID 67485213) is 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CCCCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is NOKDCRSZXKWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c29-28(30,31)24-13-9-21(10-14-24)22-11-15-25(16-12-22)36-19-3-1-2-4-20-5-7-23(8-6-20)27(35)32-18-17-26(33)34/h5-16H,1-4,17-19H2,(H,32,35)(H,33,34).
What are the key properties of 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 499.53 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).