ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

C16H17F6N3O3 — CID 3779962

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F6N3O3/c1-2-28-14(27)25-5-3-24(4-6-25)13(26)23-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,2-6H2,1H3,(H,23,26)
InChIKeyQNOAYRIFUSMKFY-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.03
Rot. Bonds2

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 3779962) has the molecular formula C16H17F6N3O3 and a molecular weight of 413.32 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID3779962
Molecular FormulaC16H17F6N3O3
Molecular Weight413.32 g/mol
Exact Mass413.12
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F6N3O3/c1-2-28-14(27)25-5-3-24(4-6-25)13(26)23-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,2-6H2,1H3,(H,23,26)
InChIKeyQNOAYRIFUSMKFY-UHFFFAOYSA-N
XLogP4.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (CID 3779962) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is QNOAYRIFUSMKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O3/c1-2-28-14(27)25-5-3-24(4-6-25)13(26)23-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,2-6H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3779962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).