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

C17H18F3N5 — CID 118912043

IUPAC(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESFC(F)(F)c1ccnc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)n1
InChIInChI=1S/C17H18F3N5/c18-17(19,20)15-3-5-22-16(24-15)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-/m0/s1
InChIKeyHSLRTCVQYKKUGH-AWEZNQCLSA-N
MW349.36 g/mol
LogP2.74
Rot. Bonds2

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

(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 118912043) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID118912043
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESFC(F)(F)c1ccnc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)n1
InChIInChI=1S/C17H18F3N5/c18-17(19,20)15-3-5-22-16(24-15)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-/m0/s1
InChIKeyHSLRTCVQYKKUGH-AWEZNQCLSA-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 (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The IUPAC name of (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 118912043) is (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The canonical SMILES for (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is FC(F)(F)c1ccnc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)n1.
What is the InChIKey of (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is HSLRTCVQYKKUGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N5/c18-17(19,20)15-3-5-22-16(24-15)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-/m0/s1.
What are the key properties of (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-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 (11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 118912043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).