ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate

C17H22F3N3O5S — CID 1143178

IUPACethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H22F3N3O5S/c1-3-28-16(25)22-9-7-21(8-10-22)15(24)12-23(29(2,26)27)14-6-4-5-13(11-14)17(18,19)20/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyUUTFINCUSAMQEP-UHFFFAOYSA-N
MW437.44 g/mol
LogP1.77
Rot. Bonds5

About ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate (PubChem CID 1143178) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate
PubChem CID1143178
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Nameethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H22F3N3O5S/c1-3-28-16(25)22-9-7-21(8-10-22)15(24)12-23(29(2,26)27)14-6-4-5-13(11-14)17(18,19)20/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyUUTFINCUSAMQEP-UHFFFAOYSA-N
XLogP1.77
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate (CID 1143178) is ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
The InChIKey is UUTFINCUSAMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O5S/c1-3-28-16(25)22-9-7-21(8-10-22)15(24)12-23(29(2,26)27)14-6-4-5-13(11-14)17(18,19)20/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1143178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).