5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid

C26H26F3N5O6S — CID 67408473

IUPAC5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(=O)O)cn3)C[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26F3N5O6S/c1-2-17-5-9-20(10-6-17)41(38,39)34-12-11-33(23-15-30-21(14-31-23)25(36)37)16-22(34)24(35)32-13-18-3-7-19(8-4-18)40-26(27,28)29/h3-10,14-15,22H,2,11-13,16H2,1H3,(H,32,35)(H,36,37)/t22-/m1/s1
InChIKeyYAJRJUQRDFBLEV-JOCHJYFZSA-N
MW593.58 g/mol
LogP2.83
Rot. Bonds9

About 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67408473) has the molecular formula C26H26F3N5O6S and a molecular weight of 593.58 g/mol. Its IUPAC name is 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67408473
Molecular FormulaC26H26F3N5O6S
Molecular Weight593.58 g/mol
Exact Mass593.16
IUPAC Name5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(=O)O)cn3)C[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26F3N5O6S/c1-2-17-5-9-20(10-6-17)41(38,39)34-12-11-33(23-15-30-21(14-31-23)25(36)37)16-22(34)24(35)32-13-18-3-7-19(8-4-18)40-26(27,28)29/h3-10,14-15,22H,2,11-13,16H2,1H3,(H,32,35)(H,36,37)/t22-/m1/s1
InChIKeyYAJRJUQRDFBLEV-JOCHJYFZSA-N
XLogP2.83
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid (CID 67408473) is 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid is CCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(=O)O)cn3)C[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is YAJRJUQRDFBLEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26F3N5O6S/c1-2-17-5-9-20(10-6-17)41(38,39)34-12-11-33(23-15-30-21(14-31-23)25(36)37)16-22(34)24(35)32-13-18-3-7-19(8-4-18)40-26(27,28)29/h3-10,14-15,22H,2,11-13,16H2,1H3,(H,32,35)(H,36,37)/t22-/m1/s1.
What are the key properties of 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 593.58 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67408473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).