2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C19H27F3N4O2 — CID 42635623

IUPAC2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCN1CCN(CCOC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-23-5-7-24(8-6-23)13-14-28-18(27)26-11-9-25(10-12-26)17-4-2-3-16(15-17)19(20,21)22/h2-4,15H,5-14H2,1H3
InChIKeyIKYPMPJTUZRDQP-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.21
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 42635623) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID42635623
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCN1CCN(CCOC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-23-5-7-24(8-6-23)13-14-28-18(27)26-11-9-25(10-12-26)17-4-2-3-16(15-17)19(20,21)22/h2-4,15H,5-14H2,1H3
InChIKeyIKYPMPJTUZRDQP-UHFFFAOYSA-N
XLogP2.21
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 42635623) is 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CN1CCN(CCOC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is IKYPMPJTUZRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-23-5-7-24(8-6-23)13-14-28-18(27)26-11-9-25(10-12-26)17-4-2-3-16(15-17)19(20,21)22/h2-4,15H,5-14H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 42635623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).