4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C19H18F3N3O3 — CID 113114094

IUPAC4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-3-1-2-4-15(14)23-18(26)25-9-7-24(8-10-25)13-5-6-16-17(11-13)28-12-27-16/h1-6,11H,7-10,12H2,(H,23,26)
InChIKeyFXSZAVTWFRTZTH-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.79
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 113114094) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID113114094
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-3-1-2-4-15(14)23-18(26)25-9-7-24(8-10-25)13-5-6-16-17(11-13)28-12-27-16/h1-6,11H,7-10,12H2,(H,23,26)
InChIKeyFXSZAVTWFRTZTH-UHFFFAOYSA-N
XLogP3.79
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 113111952
7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 90630925
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2958060
4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109072
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 43815916
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
4-(6-piperidin-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122334838
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 113114094) is 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is FXSZAVTWFRTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)14-3-1-2-4-15(14)23-18(26)25-9-7-24(8-10-25)13-5-6-16-17(11-13)28-12-27-16/h1-6,11H,7-10,12H2,(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 113114094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).