5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C25H21F6N5O7S — CID 54581217

IUPAC5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C25H21F6N5O7S/c26-24(27,28)42-16-3-1-15(2-4-16)11-34-22(37)20-14-35(21-13-32-19(12-33-21)23(38)39)9-10-36(20)44(40,41)18-7-5-17(6-8-18)43-25(29,30)31/h1-8,12-13,20H,9-11,14H2,(H,34,37)(H,38,39)
InChIKeyZAPLNVNDNWHGOV-UHFFFAOYSA-N
MW649.53 g/mol
LogP3.17
Rot. Bonds9

About 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 54581217) has the molecular formula C25H21F6N5O7S and a molecular weight of 649.53 g/mol. Its IUPAC name is 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID54581217
Molecular FormulaC25H21F6N5O7S
Molecular Weight649.53 g/mol
Exact Mass649.11
IUPAC Name5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C25H21F6N5O7S/c26-24(27,28)42-16-3-1-15(2-4-16)11-34-22(37)20-14-35(21-13-32-19(12-33-21)23(38)39)9-10-36(20)44(40,41)18-7-5-17(6-8-18)43-25(29,30)31/h1-8,12-13,20H,9-11,14H2,(H,34,37)(H,38,39)
InChIKeyZAPLNVNDNWHGOV-UHFFFAOYSA-N
XLogP3.17
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-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-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 54581217) is 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1.
What is the InChIKey of 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is ZAPLNVNDNWHGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O7S/c26-24(27,28)42-16-3-1-15(2-4-16)11-34-22(37)20-14-35(21-13-32-19(12-33-21)23(38)39)9-10-36(20)44(40,41)18-7-5-17(6-8-18)43-25(29,30)31/h1-8,12-13,20H,9-11,14H2,(H,34,37)(H,38,39).
What are the key properties of 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 649.53 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 54581217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).