5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid

C25H20F3NO3 — CID 21112865

IUPAC5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C25H20F3NO3/c26-25(27,28)19-9-10-23(32-15-16-5-2-1-3-6-16)22(12-19)21-8-4-7-20(21)17-11-18(24(30)31)14-29-13-17/h1-3,5-6,9-14H,4,7-8,15H2,(H,30,31)
InChIKeyHXDNFPGYTGXCFT-UHFFFAOYSA-N
MW439.43 g/mol
LogP6.47
Rot. Bonds6

About 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid

5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid (PubChem CID 21112865) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
PubChem CID21112865
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C25H20F3NO3/c26-25(27,28)19-9-10-23(32-15-16-5-2-1-3-6-16)22(12-19)21-8-4-7-20(21)17-11-18(24(30)31)14-29-13-17/h1-3,5-6,9-14H,4,7-8,15H2,(H,30,31)
InChIKeyHXDNFPGYTGXCFT-UHFFFAOYSA-N
XLogP6.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid (CID 21112865) is 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HXDNFPGYTGXCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3/c26-25(27,28)19-9-10-23(32-15-16-5-2-1-3-6-16)22(12-19)21-8-4-7-20(21)17-11-18(24(30)31)14-29-13-17/h1-3,5-6,9-14H,4,7-8,15H2,(H,30,31).
What are the key properties of 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid has a molecular weight of 439.43 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 21112865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).