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

C27H28F3N5O5S — CID 25055802

IUPAC5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O5S/c1-17(2)19-5-3-18(4-6-19)13-33-25(36)23-16-34(24-15-31-22(14-32-24)26(37)38)11-12-35(23)41(39,40)21-9-7-20(8-10-21)27(28,29)30/h3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,33,36)(H,37,38)/t23-/m1/s1
InChIKeyNJVWFOKIGIFPTA-HSZRJFAPSA-N
MW591.61 g/mol
LogP3.51
Rot. Bonds8

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

5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 25055802) has the molecular formula C27H28F3N5O5S and a molecular weight of 591.61 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID25055802
Molecular FormulaC27H28F3N5O5S
Molecular Weight591.61 g/mol
Exact Mass591.18
IUPAC Name5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O5S/c1-17(2)19-5-3-18(4-6-19)13-33-25(36)23-16-34(24-15-31-22(14-32-24)26(37)38)11-12-35(23)41(39,40)21-9-7-20(8-10-21)27(28,29)30/h3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,33,36)(H,37,38)/t23-/m1/s1
InChIKeyNJVWFOKIGIFPTA-HSZRJFAPSA-N
XLogP3.51
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 25055802) is 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is NJVWFOKIGIFPTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c1-17(2)19-5-3-18(4-6-19)13-33-25(36)23-16-34(24-15-31-22(14-32-24)26(37)38)11-12-35(23)41(39,40)21-9-7-20(8-10-21)27(28,29)30/h3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,33,36)(H,37,38)/t23-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 591.61 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 25055802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).