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

C26H23F6N5O7S — CID 54582204

IUPACmethyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=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/C26H23F6N5O7S/c1-42-24(39)20-13-34-22(14-33-20)36-10-11-37(45(40,41)19-8-6-18(7-9-19)44-26(30,31)32)21(15-36)23(38)35-12-16-2-4-17(5-3-16)43-25(27,28)29/h2-9,13-14,21H,10-12,15H2,1H3,(H,35,38)
InChIKeyBJGPRBGISPJUMJ-UHFFFAOYSA-N
MW663.55 g/mol
LogP3.26
Rot. Bonds9

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

methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 54582204) has the molecular formula C26H23F6N5O7S and a molecular weight of 663.55 g/mol. Its IUPAC name is methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID54582204
Molecular FormulaC26H23F6N5O7S
Molecular Weight663.55 g/mol
Exact Mass663.12
IUPAC Namemethyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=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/C26H23F6N5O7S/c1-42-24(39)20-13-34-22(14-33-20)36-10-11-37(45(40,41)19-8-6-18(7-9-19)44-26(30,31)32)21(15-36)23(38)35-12-16-2-4-17(5-3-16)43-25(27,28)29/h2-9,13-14,21H,10-12,15H2,1H3,(H,35,38)
InChIKeyBJGPRBGISPJUMJ-UHFFFAOYSA-N
XLogP3.26
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 54582204) is methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=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 methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is BJGPRBGISPJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O7S/c1-42-24(39)20-13-34-22(14-33-20)36-10-11-37(45(40,41)19-8-6-18(7-9-19)44-26(30,31)32)21(15-36)23(38)35-12-16-2-4-17(5-3-16)43-25(27,28)29/h2-9,13-14,21H,10-12,15H2,1H3,(H,35,38).
What are the key properties of methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 663.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 54582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).