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

C26H20F5NO3 — CID 21112824

IUPAC3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C26H20F5NO3/c27-18-6-4-14(23(28)12-18)13-35-24-7-5-17(26(29,30)31)11-22(24)21-3-1-2-20(21)15-8-16(25(33)34)10-19(32)9-15/h4-12H,1-3,13,32H2,(H,33,34)
InChIKeyFXKWJLFAOGKTFR-UHFFFAOYSA-N
MW489.44 g/mol
LogP6.94
Rot. Bonds6

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

3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 21112824) has the molecular formula C26H20F5NO3 and a molecular weight of 489.44 g/mol. Its IUPAC name is 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID21112824
Molecular FormulaC26H20F5NO3
Molecular Weight489.44 g/mol
Exact Mass489.14
IUPAC Name3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C26H20F5NO3/c27-18-6-4-14(23(28)12-18)13-35-24-7-5-17(26(29,30)31)11-22(24)21-3-1-2-20(21)15-8-16(25(33)34)10-19(32)9-15/h4-12H,1-3,13,32H2,(H,33,34)
InChIKeyFXKWJLFAOGKTFR-UHFFFAOYSA-N
XLogP6.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.94
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-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (CID 21112824) is 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1.
What is the InChIKey of 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is FXKWJLFAOGKTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5NO3/c27-18-6-4-14(23(28)12-18)13-35-24-7-5-17(26(29,30)31)11-22(24)21-3-1-2-20(21)15-8-16(25(33)34)10-19(32)9-15/h4-12H,1-3,13,32H2,(H,33,34).
What are the key properties of 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 489.44 g/mol, XLogP of 6.94, 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-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 21112824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).