5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C17H15F3N4O6S — CID 90909760

IUPAC5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)O)C2)cn1
InChIInChI=1S/C17H15F3N4O6S/c18-17(19,20)10-1-3-11(4-2-10)31(29,30)24-6-5-23(9-13(24)16(27)28)14-8-21-12(7-22-14)15(25)26/h1-4,7-8,13H,5-6,9H2,(H,25,26)(H,27,28)/t13-/m1/s1
InChIKeyAPGRECDVVFGZBY-CYBMUJFWSA-N
MW460.39 g/mol
LogP1.16
Rot. Bonds5

About 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 90909760) has the molecular formula C17H15F3N4O6S and a molecular weight of 460.39 g/mol. Its IUPAC name is 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID90909760
Molecular FormulaC17H15F3N4O6S
Molecular Weight460.39 g/mol
Exact Mass460.07
IUPAC Name5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)O)C2)cn1
InChIInChI=1S/C17H15F3N4O6S/c18-17(19,20)10-1-3-11(4-2-10)31(29,30)24-6-5-23(9-13(24)16(27)28)14-8-21-12(7-22-14)15(25)26/h1-4,7-8,13H,5-6,9H2,(H,25,26)(H,27,28)/t13-/m1/s1
InChIKeyAPGRECDVVFGZBY-CYBMUJFWSA-N
XLogP1.16
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 90909760) is 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)O)C2)cn1.
What is the InChIKey of 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is APGRECDVVFGZBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15F3N4O6S/c18-17(19,20)10-1-3-11(4-2-10)31(29,30)24-6-5-23(9-13(24)16(27)28)14-8-21-12(7-22-14)15(25)26/h1-4,7-8,13H,5-6,9H2,(H,25,26)(H,27,28)/t13-/m1/s1.
What are the key properties of 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 460.39 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-carboxy-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 90909760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).