1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

C21H20F6N2O5S — CID 171932303

IUPAC1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C2HF3O2/c1-2-27-14-6-4-3-5-13(14)23-9-11-24(12-10-23)18(26)16-8-7-15(28-16)17(25)19(20,21)22;3-2(4,5)1(6)7/h3-8H,2,9-12H2,1H3;(H,6,7)
InChIKeyPXYZZDFEBSYCTJ-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.49
Rot. Bonds5

About 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 171932303) has the molecular formula C21H20F6N2O5S and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID171932303
Molecular FormulaC21H20F6N2O5S
Molecular Weight526.46 g/mol
Exact Mass526.10
IUPAC Name1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C2HF3O2/c1-2-27-14-6-4-3-5-13(14)23-9-11-24(12-10-23)18(26)16-8-7-15(28-16)17(25)19(20,21)22;3-2(4,5)1(6)7/h3-8H,2,9-12H2,1H3;(H,6,7)
InChIKeyPXYZZDFEBSYCTJ-UHFFFAOYSA-N
XLogP4.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 9069026
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CID 47031332
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (CID 171932303) is 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is CCOc1ccccc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PXYZZDFEBSYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S.C2HF3O2/c1-2-27-14-6-4-3-5-13(14)23-9-11-24(12-10-23)18(26)16-8-7-15(28-16)17(25)19(20,21)22;3-2(4,5)1(6)7/h3-8H,2,9-12H2,1H3;(H,6,7).
What are the key properties of 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 526.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).