3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid

C30H32F3NO3 — CID 67484764

IUPAC3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCCCCCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H32F3NO3/c31-30(32,33)27-18-16-25(17-19-27)24-12-8-22(9-13-24)6-4-2-1-3-5-7-23-10-14-26(15-11-23)29(37)34-21-20-28(35)36/h8-19H,1-7,20-21H2,(H,34,37)(H,35,36)
InChIKeyWDBYIQQPYNNWPF-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.31
Rot. Bonds13

About 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid

3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid (PubChem CID 67484764) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
PubChem CID67484764
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCCCCCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H32F3NO3/c31-30(32,33)27-18-16-25(17-19-27)24-12-8-22(9-13-24)6-4-2-1-3-5-7-23-10-14-26(15-11-23)29(37)34-21-20-28(35)36/h8-19H,1-7,20-21H2,(H,34,37)(H,35,36)
InChIKeyWDBYIQQPYNNWPF-UHFFFAOYSA-N
XLogP7.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.31
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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Related Compounds

3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
3-[[4-[3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
CID 67484209
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848
3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484767
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
CID 67485943
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829997

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid (CID 67484764) is 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CCCCCCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is WDBYIQQPYNNWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c31-30(32,33)27-18-16-25(17-19-27)24-12-8-22(9-13-24)6-4-2-1-3-5-7-23-10-14-26(15-11-23)29(37)34-21-20-28(35)36/h8-19H,1-7,20-21H2,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 511.58 g/mol, XLogP of 7.31, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67484764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).