methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate

C22H20F6N2O5S — CID 24945235

IUPACmethyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H20F6N2O5S/c1-35-20(32)15-11-17(22(26,27)28)13-18(12-15)36(33,34)30-8-6-29(7-9-30)19(31)10-14-2-4-16(5-3-14)21(23,24)25/h2-5,11-13H,6-10H2,1H3
InChIKeyGJGRAMGTQURCNW-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate

methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 24945235) has the molecular formula C22H20F6N2O5S and a molecular weight of 538.47 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID24945235
Molecular FormulaC22H20F6N2O5S
Molecular Weight538.47 g/mol
Exact Mass538.10
IUPAC Namemethyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H20F6N2O5S/c1-35-20(32)15-11-17(22(26,27)28)13-18(12-15)36(33,34)30-8-6-29(7-9-30)19(31)10-14-2-4-16(5-3-14)21(23,24)25/h2-5,11-13H,6-10H2,1H3
InChIKeyGJGRAMGTQURCNW-UHFFFAOYSA-N
XLogP3.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate (CID 24945235) is methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is GJGRAMGTQURCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O5S/c1-35-20(32)15-11-17(22(26,27)28)13-18(12-15)36(33,34)30-8-6-29(7-9-30)19(31)10-14-2-4-16(5-3-14)21(23,24)25/h2-5,11-13H,6-10H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 538.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 24945235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).