2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H22F4N4O2 — CID 3245837

IUPAC2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1F
InChIInChI=1S/C21H22F4N4O2/c22-16-6-2-4-8-18(16)27-20(31)14-29-11-9-28(10-12-29)13-19(30)26-17-7-3-1-5-15(17)21(23,24)25/h1-8H,9-14H2,(H,26,30)(H,27,31)
InChIKeyPHCVTZRJWDTFSV-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3245837) has the molecular formula C21H22F4N4O2 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3245837
Molecular FormulaC21H22F4N4O2
Molecular Weight438.43 g/mol
Exact Mass438.17
IUPAC Name2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1F
InChIInChI=1S/C21H22F4N4O2/c22-16-6-2-4-8-18(16)27-20(31)14-29-11-9-28(10-12-29)13-19(30)26-17-7-3-1-5-15(17)21(23,24)25/h1-8H,9-14H2,(H,26,30)(H,27,31)
InChIKeyPHCVTZRJWDTFSV-UHFFFAOYSA-N
XLogP3.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3245837) is 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1F.
What is the InChIKey of 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PHCVTZRJWDTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O2/c22-16-6-2-4-8-18(16)27-20(31)14-29-11-9-28(10-12-29)13-19(30)26-17-7-3-1-5-15(17)21(23,24)25/h1-8H,9-14H2,(H,26,30)(H,27,31).
What are the key properties of 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 438.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3245837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).