4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one

C22H21F3N2O4 — CID 154873271

IUPAC4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one
SMILESCC1(C)Cc2cccc(C(=O)N3CCNC(=O)C3c3ccc(OC(F)(F)F)cc3)c2O1
InChIInChI=1S/C22H21F3N2O4/c1-21(2)12-14-4-3-5-16(18(14)31-21)20(29)27-11-10-26-19(28)17(27)13-6-8-15(9-7-13)30-22(23,24)25/h3-9,17H,10-12H2,1-2H3,(H,26,28)
InChIKeyHDFHEESOIJURPD-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.61
Rot. Bonds3

About 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one

4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 154873271) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one
PubChem CID154873271
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one
SMILESCC1(C)Cc2cccc(C(=O)N3CCNC(=O)C3c3ccc(OC(F)(F)F)cc3)c2O1
InChIInChI=1S/C22H21F3N2O4/c1-21(2)12-14-4-3-5-16(18(14)31-21)20(29)27-11-10-26-19(28)17(27)13-6-8-15(9-7-13)30-22(23,24)25/h3-9,17H,10-12H2,1-2H3,(H,26,28)
InChIKeyHDFHEESOIJURPD-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one with MolForge

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Related Compounds

3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one
CID 138004597
3-(4-methoxyphenyl)-4-(2,3,4-trifluorobenzoyl)piperazin-2-one
CID 110420415
4-(2-fluorobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428490
4-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428483
4-(2-bromobenzoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110420010
4-(2-bromobenzoyl)-3-phenylpiperazin-2-one
CID 110419857
4-(3,5-dimethoxybenzoyl)-3-(4-methoxyphenyl)piperazin-2-one
CID 110644929
4-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110644668
4-(2-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644742
(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one
CID 95121941
[1-(4-hydroxyphenyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 162550537
4-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
CID 45209394

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one?
The IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one (CID 154873271) is 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one.
What is the SMILES notation for 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one?
The canonical SMILES for 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one is CC1(C)Cc2cccc(C(=O)N3CCNC(=O)C3c3ccc(OC(F)(F)F)cc3)c2O1.
What is the InChIKey of 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one?
The InChIKey is HDFHEESOIJURPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-21(2)12-14-4-3-5-16(18(14)31-21)20(29)27-11-10-26-19(28)17(27)13-6-8-15(9-7-13)30-22(23,24)25/h3-9,17H,10-12H2,1-2H3,(H,26,28).
What are the key properties of 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one?
4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 434.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 154873271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).