1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride

C20H22ClF3N4O — CID 129137388

IUPAC1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCN1CCNCC21
InChIInChI=1S/C20H21F3N4O.ClH/c21-20(22,23)14-1-3-15(4-2-14)25-19(28)26-16-5-6-17-13(11-16)7-9-27-10-8-24-12-18(17)27;/h1-6,11,18,24H,7-10,12H2,(H2,25,26,28);1H
InChIKeyFSXSDBYCLYRFTE-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.27
Rot. Bonds2

About 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride

1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride (PubChem CID 129137388) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
PubChem CID129137388
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCN1CCNCC21
InChIInChI=1S/C20H21F3N4O.ClH/c21-20(22,23)14-1-3-15(4-2-14)25-19(28)26-16-5-6-17-13(11-16)7-9-27-10-8-24-12-18(17)27;/h1-6,11,18,24H,7-10,12H2,(H2,25,26,28);1H
InChIKeyFSXSDBYCLYRFTE-UHFFFAOYSA-N
XLogP4.27
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride (CID 129137388) is 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride is Cl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCN1CCNCC21.
What is the InChIKey of 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The InChIKey is FSXSDBYCLYRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O.ClH/c21-20(22,23)14-1-3-15(4-2-14)25-19(28)26-16-5-6-17-13(11-16)7-9-27-10-8-24-12-18(17)27;/h1-6,11,18,24H,7-10,12H2,(H2,25,26,28);1H.
What are the key properties of 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride has a molecular weight of 426.87 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 129137388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).