N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide

C26H24F6N6O6S — CID 54586070

IUPACN-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCNC(=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/C26H24F6N6O6S/c1-33-23(39)20-13-35-22(14-34-20)37-10-11-38(45(41,42)19-8-6-18(7-9-19)44-26(30,31)32)21(15-37)24(40)36-12-16-2-4-17(5-3-16)43-25(27,28)29/h2-9,13-14,21H,10-12,15H2,1H3,(H,33,39)(H,36,40)
InChIKeyCHMGBVVGADXKDR-UHFFFAOYSA-N
MW662.57 g/mol
LogP2.83
Rot. Bonds9

About N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide

N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 54586070) has the molecular formula C26H24F6N6O6S and a molecular weight of 662.57 g/mol. Its IUPAC name is N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID54586070
Molecular FormulaC26H24F6N6O6S
Molecular Weight662.57 g/mol
Exact Mass662.14
IUPAC NameN-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCNC(=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/C26H24F6N6O6S/c1-33-23(39)20-13-35-22(14-34-20)37-10-11-38(45(41,42)19-8-6-18(7-9-19)44-26(30,31)32)21(15-37)24(40)36-12-16-2-4-17(5-3-16)43-25(27,28)29/h2-9,13-14,21H,10-12,15H2,1H3,(H,33,39)(H,36,40)
InChIKeyCHMGBVVGADXKDR-UHFFFAOYSA-N
XLogP2.83
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide (CID 54586070) is N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide is CNC(=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 N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is CHMGBVVGADXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N6O6S/c1-33-23(39)20-13-35-22(14-34-20)37-10-11-38(45(41,42)19-8-6-18(7-9-19)44-26(30,31)32)21(15-37)24(40)36-12-16-2-4-17(5-3-16)43-25(27,28)29/h2-9,13-14,21H,10-12,15H2,1H3,(H,33,39)(H,36,40).
What are the key properties of N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide?
N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 662.57 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54586070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).