4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid

C25H19F4NO3 — CID 10173838

IUPAC4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)ccn1
InChIInChI=1S/C25H19F4NO3/c26-18-7-4-15(5-8-18)14-33-23-9-6-17(25(27,28)29)13-21(23)20-3-1-2-19(20)16-10-11-30-22(12-16)24(31)32/h4-13H,1-3,14H2,(H,31,32)
InChIKeyJKBBKLHEGJEIHK-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.61
Rot. Bonds6

About 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid

4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid (PubChem CID 10173838) has the molecular formula C25H19F4NO3 and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
PubChem CID10173838
Molecular FormulaC25H19F4NO3
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)ccn1
InChIInChI=1S/C25H19F4NO3/c26-18-7-4-15(5-8-18)14-33-23-9-6-17(25(27,28)29)13-21(23)20-3-1-2-19(20)16-10-11-30-22(12-16)24(31)32/h4-13H,1-3,14H2,(H,31,32)
InChIKeyJKBBKLHEGJEIHK-UHFFFAOYSA-N
XLogP6.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid (CID 10173838) is 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)ccn1.
What is the InChIKey of 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The InChIKey is JKBBKLHEGJEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO3/c26-18-7-4-15(5-8-18)14-33-23-9-6-17(25(27,28)29)13-21(23)20-3-1-2-19(20)16-10-11-30-22(12-16)24(31)32/h4-13H,1-3,14H2,(H,31,32).
What are the key properties of 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid has a molecular weight of 457.42 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 10173838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).