3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

C26H21F4NO3 — CID 10288675

IUPAC3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C26H21F4NO3/c27-19-7-4-15(5-8-19)14-34-24-9-6-18(26(28,29)30)13-23(24)22-3-1-2-21(22)16-10-17(25(32)33)12-20(31)11-16/h4-13H,1-3,14,31H2,(H,32,33)
InChIKeyIQERGEQATZQAJV-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.80
Rot. Bonds6

About 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10288675) has the molecular formula C26H21F4NO3 and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10288675
Molecular FormulaC26H21F4NO3
Molecular Weight471.45 g/mol
Exact Mass471.15
IUPAC Name3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C26H21F4NO3/c27-19-7-4-15(5-8-19)14-34-24-9-6-18(26(28,29)30)13-23(24)22-3-1-2-21(22)16-10-17(25(32)33)12-20(31)11-16/h4-13H,1-3,14,31H2,(H,32,33)
InChIKeyIQERGEQATZQAJV-UHFFFAOYSA-N
XLogP6.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (CID 10288675) is 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is IQERGEQATZQAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO3/c27-19-7-4-15(5-8-19)14-34-24-9-6-18(26(28,29)30)13-23(24)22-3-1-2-21(22)16-10-17(25(32)33)12-20(31)11-16/h4-13H,1-3,14,31H2,(H,32,33).
What are the key properties of 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 471.45 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10288675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).