6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

C24H17ClF4N2O3 — CID 11179398

IUPAC6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(C(F)(F)F)cc3F)CCC2)n1
InChIInChI=1S/C24H17ClF4N2O3/c25-15-6-7-22(34-12-13-4-5-14(8-19(13)26)24(27,28)29)18(9-15)16-2-1-3-17(16)20-10-30-11-21(31-20)23(32)33/h4-11H,1-3,12H2,(H,32,33)
InChIKeyPJHGYPVUNBNONR-UHFFFAOYSA-N
MW492.86 g/mol
LogP6.66
Rot. Bonds6

About 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 11179398) has the molecular formula C24H17ClF4N2O3 and a molecular weight of 492.86 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID11179398
Molecular FormulaC24H17ClF4N2O3
Molecular Weight492.86 g/mol
Exact Mass492.09
IUPAC Name6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(C(F)(F)F)cc3F)CCC2)n1
InChIInChI=1S/C24H17ClF4N2O3/c25-15-6-7-22(34-12-13-4-5-14(8-19(13)26)24(27,28)29)18(9-15)16-2-1-3-17(16)20-10-30-11-21(31-20)23(32)33/h4-11H,1-3,12H2,(H,32,33)
InChIKeyPJHGYPVUNBNONR-UHFFFAOYSA-N
XLogP6.66
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 11179398) is 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(C(F)(F)F)cc3F)CCC2)n1.
What is the InChIKey of 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is PJHGYPVUNBNONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N2O3/c25-15-6-7-22(34-12-13-4-5-14(8-19(13)26)24(27,28)29)18(9-15)16-2-1-3-17(16)20-10-30-11-21(31-20)23(32)33/h4-11H,1-3,12H2,(H,32,33).
What are the key properties of 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 492.86 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 11179398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).