methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride

C16H21ClF3N3O3 — CID 71782884

IUPACmethyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CCN(CCNC(=O)c2ccccc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C16H20F3N3O3.ClH/c1-25-15(24)22-10-8-21(9-11-22)7-6-20-14(23)12-4-2-3-5-13(12)16(17,18)19;/h2-5H,6-11H2,1H3,(H,20,23);1H
InChIKeyDOUARUSBTDIZIC-UHFFFAOYSA-N
MW395.81 g/mol
LogP2.24
Rot. Bonds4

About methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride

methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 71782884) has the molecular formula C16H21ClF3N3O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID71782884
Molecular FormulaC16H21ClF3N3O3
Molecular Weight395.81 g/mol
Exact Mass395.12
IUPAC Namemethyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CCN(CCNC(=O)c2ccccc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C16H20F3N3O3.ClH/c1-25-15(24)22-10-8-21(9-11-22)7-6-20-14(23)12-4-2-3-5-13(12)16(17,18)19;/h2-5H,6-11H2,1H3,(H,20,23);1H
InChIKeyDOUARUSBTDIZIC-UHFFFAOYSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 20933690
N-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119446542
2-acetyl-N-[2-(4-acetylpiperazin-1-yl)ethyl]benzamide
CID 71871594
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 170994837
N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride
CID 120596619
methyl 4-[2-(methoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 3693552
ethyl N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 108573656
2-(methylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 61377470
N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
CID 91417102
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride (CID 71782884) is methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride is COC(=O)N1CCN(CCNC(=O)c2ccccc2C(F)(F)F)CC1.Cl.
What is the InChIKey of methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is DOUARUSBTDIZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3.ClH/c1-25-15(24)22-10-8-21(9-11-22)7-6-20-14(23)12-4-2-3-5-13(12)16(17,18)19;/h2-5H,6-11H2,1H3,(H,20,23);1H.
What are the key properties of methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 395.81 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 71782884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).