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

C24H18BrF3N2O3 — CID 11375815

IUPAC6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(Br)cc3)CCC2)n1
InChIInChI=1S/C24H18BrF3N2O3/c25-16-7-4-14(5-8-16)13-33-22-9-6-15(24(26,27)28)10-19(22)17-2-1-3-18(17)20-11-29-12-21(30-20)23(31)32/h4-12H,1-3,13H2,(H,31,32)
InChIKeyBZSRCWXRBDGGOC-UHFFFAOYSA-N
MW519.32 g/mol
LogP6.63
Rot. Bonds6

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

6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 11375815) has the molecular formula C24H18BrF3N2O3 and a molecular weight of 519.32 g/mol. Its IUPAC name is 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID11375815
Molecular FormulaC24H18BrF3N2O3
Molecular Weight519.32 g/mol
Exact Mass518.05
IUPAC Name6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(Br)cc3)CCC2)n1
InChIInChI=1S/C24H18BrF3N2O3/c25-16-7-4-14(5-8-16)13-33-22-9-6-15(24(26,27)28)10-19(22)17-2-1-3-18(17)20-11-29-12-21(30-20)23(31)32/h4-12H,1-3,13H2,(H,31,32)
InChIKeyBZSRCWXRBDGGOC-UHFFFAOYSA-N
XLogP6.63
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 11375815) is 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(Br)cc3)CCC2)n1.
What is the InChIKey of 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is BZSRCWXRBDGGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N2O3/c25-16-7-4-14(5-8-16)13-33-22-9-6-15(24(26,27)28)10-19(22)17-2-1-3-18(17)20-11-29-12-21(30-20)23(31)32/h4-12H,1-3,13H2,(H,31,32).
What are the key properties of 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 519.32 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(4-bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 11375815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).