1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

C20H17F3N2O4 — CID 46036109

IUPAC1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4/c1-12-18(26)25(15-6-7-16-17(10-15)29-11-28-16)9-8-24(12)19(27)13-2-4-14(5-3-13)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3
InChIKeyPXYWMJWLNSKIHV-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.31
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one (PubChem CID 46036109) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
PubChem CID46036109
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4/c1-12-18(26)25(15-6-7-16-17(10-15)29-11-28-16)9-8-24(12)19(27)13-2-4-14(5-3-13)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3
InChIKeyPXYWMJWLNSKIHV-UHFFFAOYSA-N
XLogP3.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxole-5-carbonyl)-3-methyl-1-phenylpiperazin-2-one
CID 24716700
1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
CID 46155649
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93322496
1-(2,4-difluorophenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036261
4-(1,3-benzodioxole-5-carbonyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
CID 46036244
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93321267
(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292457
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322724
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322159
ethyl 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716088

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one (CID 46036109) is 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one is CC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The InChIKey is PXYWMJWLNSKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-12-18(26)25(15-6-7-16-17(10-15)29-11-28-16)9-8-24(12)19(27)13-2-4-14(5-3-13)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one has a molecular weight of 406.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 46036109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).