6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid

C25H19F4NO3 — CID 11775463

IUPAC6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3F)CCC2)n1
InChIInChI=1S/C25H19F4NO3/c26-20-8-2-1-5-15(20)14-33-23-12-11-16(25(27,28)29)13-19(23)17-6-3-7-18(17)21-9-4-10-22(30-21)24(31)32/h1-2,4-5,8-13H,3,6-7,14H2,(H,31,32)
InChIKeyIHUIIIIPDRGCKI-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.61
Rot. Bonds6

About 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid

6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid (PubChem CID 11775463) has the molecular formula C25H19F4NO3 and a molecular weight of 457.42 g/mol. Its IUPAC name is 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
PubChem CID11775463
Molecular FormulaC25H19F4NO3
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3F)CCC2)n1
InChIInChI=1S/C25H19F4NO3/c26-20-8-2-1-5-15(20)14-33-23-12-11-16(25(27,28)29)13-19(23)17-6-3-7-18(17)21-9-4-10-22(30-21)24(31)32/h1-2,4-5,8-13H,3,6-7,14H2,(H,31,32)
InChIKeyIHUIIIIPDRGCKI-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 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid (CID 11775463) is 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3F)CCC2)n1.
What is the InChIKey of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
The InChIKey is IHUIIIIPDRGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO3/c26-20-8-2-1-5-15(20)14-33-23-12-11-16(25(27,28)29)13-19(23)17-6-3-7-18(17)21-9-4-10-22(30-21)24(31)32/h1-2,4-5,8-13H,3,6-7,14H2,(H,31,32).
What are the key properties of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid?
6-[2-[2-[(2-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 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11775463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).