[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H17F3N2O4 — CID 55836982

IUPAC[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-6-4-13(5-7-14)18(26)24-8-10-25(11-9-24)19(27)15-2-1-3-16-17(15)29-12-28-16/h1-7H,8-12H2
InChIKeyXJWMCRSEOOMFPQ-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.03
Rot. Bonds2

About [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 55836982) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID55836982
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-6-4-13(5-7-14)18(26)24-8-10-25(11-9-24)19(27)15-2-1-3-16-17(15)29-12-28-16/h1-7H,8-12H2
InChIKeyXJWMCRSEOOMFPQ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55817272
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586250
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55819181
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55837113
(7-chloro-1,3-benzodioxol-5-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24552581

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 55836982) is [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc3c2OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is XJWMCRSEOOMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)14-6-4-13(5-7-14)18(26)24-8-10-25(11-9-24)19(27)15-2-1-3-16-17(15)29-12-28-16/h1-7H,8-12H2.
What are the key properties of [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 406.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55836982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).