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

C14H16F3N3O3 — CID 713258

IUPAC4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC2(C(F)(F)F)Oc3ccccc3O2)CC1
InChIInChI=1S/C14H16F3N3O3/c1-19-6-8-20(9-7-19)12(21)18-14(13(15,16)17)22-10-4-2-3-5-11(10)23-14/h2-5H,6-9H2,1H3,(H,18,21)
InChIKeyJKVQUUIXCUTNIU-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.63
Rot. Bonds1

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

4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide (PubChem CID 713258) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
PubChem CID713258
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC2(C(F)(F)F)Oc3ccccc3O2)CC1
InChIInChI=1S/C14H16F3N3O3/c1-19-6-8-20(9-7-19)12(21)18-14(13(15,16)17)22-10-4-2-3-5-11(10)23-14/h2-5H,6-9H2,1H3,(H,18,21)
InChIKeyJKVQUUIXCUTNIU-UHFFFAOYSA-N
XLogP1.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
CID 713254
N-isobutyl-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756398
N-[2-(dimethylamino)ethyl]-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179237
3-Butyl-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-YL]urea
CID 2160640
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 1279745
3-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperidine-1-carboxamide
CID 4617710
Urea, 1-isopropyl-3-(2-trifluoromethylbenzo[1,3]dioxol-2-yl)-
CID 756395
1-Cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 713257
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 746382
[2-(Trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 746383
1-cyclopentyl-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
CID 756403

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide (CID 713258) is 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide is CN1CCN(C(=O)NC2(C(F)(F)F)Oc3ccccc3O2)CC1.
What is the InChIKey of 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
The InChIKey is JKVQUUIXCUTNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-19-6-8-20(9-7-19)12(21)18-14(13(15,16)17)22-10-4-2-3-5-11(10)23-14/h2-5H,6-9H2,1H3,(H,18,21).
What are the key properties of 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide has a molecular weight of 331.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 713258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).