ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate

C16H17ClF3N3O5 — CID 2160788

IUPACethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)CC1
InChIInChI=1S/C16H17ClF3N3O5/c1-2-26-14(25)23-7-5-22(6-8-23)13(24)21-16(15(18,19)20)27-11-4-3-10(17)9-12(11)28-16/h3-4,9H,2,5-8H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeySSQFFDFZKLQHNQ-INIZCTEOSA-N
MW423.78 g/mol
LogP2.81
Rot. Bonds2

About ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 2160788) has the molecular formula C16H17ClF3N3O5 and a molecular weight of 423.78 g/mol. Its IUPAC name is ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID2160788
Molecular FormulaC16H17ClF3N3O5
Molecular Weight423.78 g/mol
Exact Mass423.08
IUPAC Nameethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)CC1
InChIInChI=1S/C16H17ClF3N3O5/c1-2-26-14(25)23-7-5-22(6-8-23)13(24)21-16(15(18,19)20)27-11-4-3-10(17)9-12(11)28-16/h3-4,9H,2,5-8H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeySSQFFDFZKLQHNQ-INIZCTEOSA-N
XLogP2.81
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate (CID 2160788) is ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)CC1.
What is the InChIKey of ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is SSQFFDFZKLQHNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17ClF3N3O5/c1-2-26-14(25)23-7-5-22(6-8-23)13(24)21-16(15(18,19)20)27-11-4-3-10(17)9-12(11)28-16/h3-4,9H,2,5-8H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 423.78 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2160788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).