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

C19H18F3N3O3 — CID 1295821

IUPACN-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)13-2-1-3-15(10-13)24-6-8-25(9-7-24)18(26)23-14-4-5-16-17(11-14)28-12-27-16/h1-5,10-11H,6-9,12H2,(H,23,26)
InChIKeyZHIUKWZAAPLXDB-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.79
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 1295821) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID1295821
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)13-2-1-3-15(10-13)24-6-8-25(9-7-24)18(26)23-14-4-5-16-17(11-14)28-12-27-16/h1-5,10-11H,6-9,12H2,(H,23,26)
InChIKeyZHIUKWZAAPLXDB-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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 1295821) is N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZHIUKWZAAPLXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)13-2-1-3-15(10-13)24-6-8-25(9-7-24)18(26)23-14-4-5-16-17(11-14)28-12-27-16/h1-5,10-11H,6-9,12H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-[3-(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 N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 1295821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).