6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

C24H19F3N2O3 — CID 10216805

IUPAC6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)n1
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)16-9-10-22(32-14-15-5-2-1-3-6-15)19(11-16)17-7-4-8-18(17)20-12-28-13-21(29-20)23(30)31/h1-3,5-6,9-13H,4,7-8,14H2,(H,30,31)
InChIKeySWEUDYVLIASUSQ-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.87
Rot. Bonds6

About 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 10216805) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID10216805
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)n1
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)16-9-10-22(32-14-15-5-2-1-3-6-15)19(11-16)17-7-4-8-18(17)20-12-28-13-21(29-20)23(30)31/h1-3,5-6,9-13H,4,7-8,14H2,(H,30,31)
InChIKeySWEUDYVLIASUSQ-UHFFFAOYSA-N
XLogP5.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 139594559
CID 139594559
CID 7926506
CID 7926506
CID 10310313
CID 10310313
CID 21112869
CID 21112869
CID 457280
CID 457280
CID 465423
CID 465423
CID 14086156
CID 14086156
CID 172435275
CID 172435275
CID 23276691
CID 23276691
CID 71183040
CID 71183040
CID 485618
CID 485618
CID 4874896
CID 4874896

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 10216805) is 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)n1.
What is the InChIKey of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is SWEUDYVLIASUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c25-24(26,27)16-9-10-22(32-14-15-5-2-1-3-6-15)19(11-16)17-7-4-8-18(17)20-12-28-13-21(29-20)23(30)31/h1-3,5-6,9-13H,4,7-8,14H2,(H,30,31).
What are the key properties of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 440.42 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10216805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).