2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H16F3N5O — CID 3125747

IUPAC2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1
InChIInChI=1S/C21H16F3N5O/c1-12(30)29-7-6-13-15(8-25)19(28)20(10-26,11-27)18(16(13)9-29)14-4-2-3-5-17(14)21(22,23)24/h2-6,16,18H,7,9,28H2,1H3
InChIKeyMATZPHWGDLHZRY-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.98
Rot. Bonds1

About 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3125747) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3125747
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1
InChIInChI=1S/C21H16F3N5O/c1-12(30)29-7-6-13-15(8-25)19(28)20(10-26,11-27)18(16(13)9-29)14-4-2-3-5-17(14)21(22,23)24/h2-6,16,18H,7,9,28H2,1H3
InChIKeyMATZPHWGDLHZRY-UHFFFAOYSA-N
XLogP2.98
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3125747) is 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1.
What is the InChIKey of 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is MATZPHWGDLHZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-12(30)29-7-6-13-15(8-25)19(28)20(10-26,11-27)18(16(13)9-29)14-4-2-3-5-17(14)21(22,23)24/h2-6,16,18H,7,9,28H2,1H3.
What are the key properties of 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 411.39 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3125747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).