2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C26H22F4N4O2 — CID 53384112

IUPAC2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc(F)cc1)C(c1cc2ccccc2o1)N1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H22F4N4O2/c27-18-8-10-19(11-9-18)31-25(35)24(21-16-17-4-1-2-5-20(17)36-21)34-14-12-33(13-15-34)23-7-3-6-22(32-23)26(28,29)30/h1-11,16,24H,12-15H2,(H,31,35)
InChIKeyAWTFTGPVYPLBJQ-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.49
Rot. Bonds5

About 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 53384112) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID53384112
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc(F)cc1)C(c1cc2ccccc2o1)N1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H22F4N4O2/c27-18-8-10-19(11-9-18)31-25(35)24(21-16-17-4-1-2-5-20(17)36-21)34-14-12-33(13-15-34)23-7-3-6-22(32-23)26(28,29)30/h1-11,16,24H,12-15H2,(H,31,35)
InChIKeyAWTFTGPVYPLBJQ-UHFFFAOYSA-N
XLogP5.49
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 53384112) is 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(Nc1ccc(F)cc1)C(c1cc2ccccc2o1)N1CCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is AWTFTGPVYPLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c27-18-8-10-19(11-9-18)31-25(35)24(21-16-17-4-1-2-5-20(17)36-21)34-14-12-33(13-15-34)23-7-3-6-22(32-23)26(28,29)30/h1-11,16,24H,12-15H2,(H,31,35).
What are the key properties of 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 498.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 53384112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).