N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C22H21F3N2O — CID 70303900

IUPACN-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1C(F)(F)F)Nc1ccc2c(c1)C1CCCN1CC2
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)19-5-2-1-4-16(19)8-10-21(28)26-17-9-7-15-11-13-27-12-3-6-20(27)18(15)14-17/h1-2,4-5,7-10,14,20H,3,6,11-13H2,(H,26,28)
InChIKeyQEGLTNNQTQPAIP-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.05
Rot. Bonds3

About N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70303900) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70303900
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC NameN-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1C(F)(F)F)Nc1ccc2c(c1)C1CCCN1CC2
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)19-5-2-1-4-16(19)8-10-21(28)26-17-9-7-15-11-13-27-12-3-6-20(27)18(15)14-17/h1-2,4-5,7-10,14,20H,3,6,11-13H2,(H,26,28)
InChIKeyQEGLTNNQTQPAIP-UHFFFAOYSA-N
XLogP5.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 70303900) is N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccccc1C(F)(F)F)Nc1ccc2c(c1)C1CCCN1CC2.
What is the InChIKey of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QEGLTNNQTQPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c23-22(24,25)19-5-2-1-4-16(19)8-10-21(28)26-17-9-7-15-11-13-27-12-3-6-20(27)18(15)14-17/h1-2,4-5,7-10,14,20H,3,6,11-13H2,(H,26,28).
What are the key properties of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 386.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70303900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).