(11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide

C21H22F3N3O — CID 118912025

IUPAC(11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN1CCNC[C@@H]21
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)17-3-1-2-14(10-17)12-26-20(28)16-4-5-18-15(11-16)6-8-27-9-7-25-13-19(18)27/h1-5,10-11,19,25H,6-9,12-13H2,(H,26,28)/t19-/m0/s1
InChIKeyMXQRXJTUMPIEFW-IBGZPJMESA-N
MW389.42 g/mol
LogP3.14
Rot. Bonds3

About (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide

(11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide (PubChem CID 118912025) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
PubChem CID118912025
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name(11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN1CCNC[C@@H]21
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)17-3-1-2-14(10-17)12-26-20(28)16-4-5-18-15(11-16)6-8-27-9-7-25-13-19(18)27/h1-5,10-11,19,25H,6-9,12-13H2,(H,26,28)/t19-/m0/s1
InChIKeyMXQRXJTUMPIEFW-IBGZPJMESA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
The IUPAC name of (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide (CID 118912025) is (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide.
What is the SMILES notation for (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
The canonical SMILES for (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN1CCNC[C@@H]21.
What is the InChIKey of (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
The InChIKey is MXQRXJTUMPIEFW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-21(23,24)17-3-1-2-14(10-17)12-26-20(28)16-4-5-18-15(11-16)6-8-27-9-7-25-13-19(18)27/h1-5,10-11,19,25H,6-9,12-13H2,(H,26,28)/t19-/m0/s1.
What are the key properties of (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
(11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide is sourced from PubChem (CID 118912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).