(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

C17H18F3N5 — CID 118912039

IUPAC(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESFC(F)(F)c1nccc(Nc2ccc3c(c2)CCN2CCNC[C@H]32)n1
InChIInChI=1S/C17H18F3N5/c18-17(19,20)16-22-5-3-15(24-16)23-12-1-2-13-11(9-12)4-7-25-8-6-21-10-14(13)25/h1-3,5,9,14,21H,4,6-8,10H2,(H,22,23,24)/t14-/m1/s1
InChIKeyPMRYXHRMXXUDLH-CQSZACIVSA-N
MW349.36 g/mol
LogP2.74
Rot. Bonds2

About (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 118912039) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID118912039
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESFC(F)(F)c1nccc(Nc2ccc3c(c2)CCN2CCNC[C@H]32)n1
InChIInChI=1S/C17H18F3N5/c18-17(19,20)16-22-5-3-15(24-16)23-12-1-2-13-11(9-12)4-7-25-8-6-21-10-14(13)25/h1-3,5,9,14,21H,4,6-8,10H2,(H,22,23,24)/t14-/m1/s1
InChIKeyPMRYXHRMXXUDLH-CQSZACIVSA-N
XLogP2.74
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The IUPAC name of (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 118912039) is (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The canonical SMILES for (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is FC(F)(F)c1nccc(Nc2ccc3c(c2)CCN2CCNC[C@H]32)n1.
What is the InChIKey of (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is PMRYXHRMXXUDLH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F3N5/c18-17(19,20)16-22-5-3-15(24-16)23-12-1-2-13-11(9-12)4-7-25-8-6-21-10-14(13)25/h1-3,5,9,14,21H,4,6-8,10H2,(H,22,23,24)/t14-/m1/s1.
What are the key properties of (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine has a molecular weight of 349.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 118912039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).